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Compounds
ALA5316212

Ischemin sodium salt

ID: ALA5316212

Max Phase: Preclinical

Molecular Formula: C15H16N3NaO4S

Molecular Weight: 335.39

This compound is available for customization.

Associated Items:

Bioactivity Summary Target Summary Assay Summary

Names and Identifiers

Canonical SMILES: Cc1cc(/N=N/c2cc(S(=O)(=O)[O-])c(C)cc2C)c(N)cc1O.[Na+]

Standard InChI: InChI=1S/C15H17N3O4S.Na/c1-8-4-10(3)15(23(20,21)22)7-12(8)17-18-13-5-9(2)14(19)6-11(13)16;/h4-7,19H,16H2,1-3H3,(H,20,21,22);/q;+1/p-1/b18-17+;

Standard InChI Key: ZTDQQIATQGCZBV-ZAGWXBKKSA-M

Molfile:

     RDKit          2D

 24 24  0  0  0  0  0  0  0  0999 V2000
    3.0752    3.3206    0.0000 Na  0  0  0  0  0 15  0  0  0  0  0  0
    1.3979    2.0088    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0311   -0.4662    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7455   -0.0537    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4600   -0.4662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6834   -0.0537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6034   -1.7037    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1123    0.7713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1745    0.7713    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1745   -2.5287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8268    1.1838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3979   -1.2912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3979    2.8338    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8890   -1.2912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5729    2.0088    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2229    2.0088    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1745   -0.0537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4600   -1.2912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8890   -0.4662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1745   -1.7037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6834    0.7713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3979   -0.4662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3979    1.1838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1123   -0.0537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 13  2  1  0
 15  2  2  0
 16  2  2  0
 23  2  1  0
  3  4  2  0
  6  3  1  0
  5  4  1  0
 17  5  2  0
 18  5  1  0
  6 21  2  0
  6 22  1  0
 14  7  1  0
  8 11  1  0
 23  8  2  0
 24  8  1  0
 17  9  1  0
 20 10  1  0
 22 12  1  0
 19 14  2  0
 20 14  1  0
 17 19  1  0
 18 20  2  0
 21 23  1  0
 22 24  2  0
M  CHG  2   1   1  13  -1
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: 335.39	Molecular Weight (Monoisotopic): 335.0940	AlogP: 3.56	#Rotatable Bonds: 3
Polar Surface Area: 125.34	Molecular Species: ACID	HBA: 6	HBD: 3
#RO5 Violations: ┄	HBA (Lipinski): 7	HBD (Lipinski): 4	#RO5 Violations (Lipinski): ┄
CX Acidic pKa: -4.07	CX Basic pKa: 1.19	CX LogP: 3.23	CX LogD: 1.55
Aromatic Rings: 2	Heavy Atoms: 23	QED Weighted: 0.45	Np Likeness Score: -0.30

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]

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