SID24816286

ID: ALA1323864

Chembl Id: CHEMBL1323864

Cas Number: 1052531-32-4

PubChem CID: 16194864

Max Phase: Preclinical

Molecular Formula: C22H25ClN4OS2

Molecular Weight: 424.60

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cc1ccc2sc(N(CCCN(C)C)C(=O)c3nc4ccccc4s3)nc2c1C.Cl

Standard InChI:  InChI=1S/C22H24N4OS2.ClH/c1-14-10-11-18-19(15(14)2)24-22(29-18)26(13-7-12-25(3)4)21(27)20-23-16-8-5-6-9-17(16)28-20;/h5-6,8-11H,7,12-13H2,1-4H3;1H

Standard InChI Key:  CEYDUTZJYDIWQA-UHFFFAOYSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 424.60

Molecular Weight (Monoisotopic): 424.1392

AlogP: 5.12

#Rotatable Bonds: 6

Polar Surface Area: 49.33

Molecular Species: BASE

HBA: 6

HBD: ┄

#RO5 Violations: 1

HBA (Lipinski): 5

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: 9.30

CX LogP: 5.38

CX LogD: 3.49

Aromatic Rings: 4

Heavy Atoms: 29

QED Weighted: 0.43

Np Likeness Score: -2.20

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays