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Compounds
ALA5316211

DDD00097253

ID: ALA5316211

Max Phase: Preclinical

Molecular Formula: C16H18ClN3O3S

Molecular Weight: 367.86

This compound is available for customization.

Associated Items:

Bioactivity Summary Target Summary Assay Summary

Names and Identifiers

Canonical SMILES: O=C1CC[C@H](C(=O)N2CSCC2C(=O)NCc2ccc(Cl)cc2)N1

Standard InChI: InChI=1S/C16H18ClN3O3S/c17-11-3-1-10(2-4-11)7-18-15(22)13-8-24-9-20(13)16(23)12-5-6-14(21)19-12/h1-4,12-13H,5-9H2,(H,18,22)(H,19,21)/t12-,13?/m1/s1

Standard InChI Key: OPAWKRDPDFMHHA-PZORYLMUSA-N

Molfile:

     RDKit          2D

 24 26  0  0  1  0  0  0  0  0999 V2000
    2.5319   -2.3573    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3166   -2.1023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8645   -1.8723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8434   -3.4748    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9297   -2.6544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8645   -1.0473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5971   -3.8104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2770   -3.1419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4520   -3.1419    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.5790   -0.6348    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4881   -1.2954    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1500   -0.6348    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7686   -4.6174    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7366   -2.4828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1971   -2.3573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1491   -3.1973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5790    0.1902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7224    1.4277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2934    0.6027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4368    1.8402    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.0079    1.8402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7224    0.6027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2934    1.4277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0079    0.1902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0
  3  1  1  0
  4  5  1  0
  5  2  1  1
  3  6  1  0
  7  4  1  0
  8  1  1  0
  9  8  1  0
 10  6  1  0
 11  2  2  0
 12  6  2  0
 13  7  2  0
 14  5  1  0
 15  3  1  0
 16 14  1  0
 17 10  1  0
 18 22  2  0
 19 17  1  0
 20 18  1  0
 21 23  2  0
 22 24  1  0
 23 19  1  0
 24 19  2  0
 15  9  1  0
  7 16  1  0
 21 18  1  0
M  END

Alternative Forms

Parent:

ALA5316211
---

Associated Targets(non-human)

Aminopeptidase (3328 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: 367.86	Molecular Weight (Monoisotopic): 367.0757	AlogP: 1.14	#Rotatable Bonds: 4
Polar Surface Area: 78.51	Molecular Species: NEUTRAL	HBA: 4	HBD: 2
#RO5 Violations: ┄	HBA (Lipinski): 6	HBD (Lipinski): 2	#RO5 Violations (Lipinski): ┄
CX Acidic pKa: 11.17	CX Basic pKa: ┄	CX LogP: 0.45	CX LogD: 0.45
Aromatic Rings: 1	Heavy Atoms: 24	QED Weighted: 0.84	Np Likeness Score: -1.32

References

1. Izquierdo, M; Lin, D; De Rycker, M. (2023) RapidFire TcLAP Compounds Screening, [10.6019/CHEMBL5305021]

Source

Source(1):

University of Dundee - T. cruzi data

🔙[Back to Compounds]

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