Language

྾

224,000+ research products · Triple ISO certified · COA & SDS available for every product · Same-day shipping on in-stock items

Home
Compounds
ALA5316213

MRT67307 HCl

ID: ALA5316213

Max Phase: Preclinical

Molecular Formula: C26H38Cl2N6O2

Molecular Weight: 464.61

This compound is available for customization.

Associated Items:

Bioactivity Summary Target Summary Assay Summary

Names and Identifiers

Canonical SMILES: Cl.Cl.O=C(NCCCNc1nc(Nc2cccc(CN3CCOCC3)c2)ncc1C1CC1)C1CCC1

Standard InChI: InChI=1S/C26H36N6O2.2ClH/c33-25(21-5-2-6-21)28-11-3-10-27-24-23(20-8-9-20)17-29-26(31-24)30-22-7-1-4-19(16-22)18-32-12-14-34-15-13-32;;/h1,4,7,16-17,20-21H,2-3,5-6,8-15,18H2,(H,28,33)(H2,27,29,30,31);2*1H

Standard InChI Key: ZIKXPHATVRPOQG-UHFFFAOYSA-N

Molfile:

     RDKit          2D

 36 38  0  0  0  0  0  0  0  0999 V2000
    4.9564   -1.5540    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.7144   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7144    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7144    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7144   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4285   -0.8267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4273   -1.6521    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1403   -2.0672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1375   -2.8922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4216   -3.3022    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7086   -2.8872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7114   -2.0622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4285   -0.8267    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4273   -1.6521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1403   -2.0672    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1375   -2.8922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4216   -3.3022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7086   -2.8872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7114   -2.0622    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4187   -4.1276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8518   -3.3059    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5675   -2.8946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2817   -3.3084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9975   -2.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7117   -3.3108    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4275   -2.8995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1417   -3.3133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4286   -2.2395    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9148   -3.0882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1255   -3.8859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3279   -4.0966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8279   -4.7939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0029   -4.7897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9400   -0.7852    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  2  1  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
  9 14  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
  2 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 16  1  0
 19 22  1  0
 18 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 28 30  2  0
 29 31  1  0
 31 32  1  0
 32 33  1  0
 33 29  1  0
 34 22  1  0
 35 34  1  0
 22 35  1  0
M  END

Associated Targets(non-human)

Schistosoma mansoni (6170 Activities)

Explore this target

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Molecule Features

Natural Product: No	Oral: No	Chemical Probe: No	Parenteral: No
Molecule Type:	Topical: No	First In Class: No	Black Box: No
Chirality: No	Availability: No	Prodrug: No

Drug Indications

MESH ID	MESH Heading	EFO IDs	EFO Terms	Max Phase for Indication	References

Mechanisms of Action

Mechanism of Action	Action Type	target ID	Target Name	Target Type	Target Organism	Binding Site Name	References

Calculated Properties

Molecular Weight: 464.61	Molecular Weight (Monoisotopic): 464.2900	AlogP: 3.65	#Rotatable Bonds: 11
Polar Surface Area: 91.41	Molecular Species: NEUTRAL	HBA: 7	HBD: 3
#RO5 Violations: ┄	HBA (Lipinski): 8	HBD (Lipinski): 3	#RO5 Violations (Lipinski): ┄
CX Acidic pKa: 13.87	CX Basic pKa: 6.80	CX LogP: 3.05	CX LogD: 2.95
Aromatic Rings: 2	Heavy Atoms: 34	QED Weighted: 0.44	Np Likeness Score: -1.64

References

1. Gilda Padalino, Avril Coghlan, Giampaolo Pagliuca, Josephine F. Thomas, Matthew Berriman, Karl F. Hoffmann. (2023) Using ChEMBL to complement schistosome drug discovery, [10.6019/CHEMBL5096127]

Source

Source(1):

Cardiff Schistosomiasis Dataset 2023

🔙[Back to Compounds]

Shall we send you a message when we have discounts available?

Remind me later

Thank you! Please check your email inbox to confirm.

Oops! Notifications are disabled.

Products are supplied to verified businesses, institutions, and qualified professionals for research and development use only. Not for use in humans, animals, diagnosis, or therapy.