SID17515837

ID: ALA1335384

Chembl Id: CHEMBL1335384

Cas Number: 1052542-04-7

PubChem CID: 12006173

Max Phase: Preclinical

Molecular Formula: C22H23Cl2N3OS2

Molecular Weight: 444.03

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cc1ccc2nc(N(CCCN(C)C)C(=O)c3sc4ccccc4c3Cl)sc2c1.Cl

Standard InChI:  InChI=1S/C22H22ClN3OS2.ClH/c1-14-9-10-16-18(13-14)29-22(24-16)26(12-6-11-25(2)3)21(27)20-19(23)15-7-4-5-8-17(15)28-20;/h4-5,7-10,13H,6,11-12H2,1-3H3;1H

Standard InChI Key:  CHKHVZGCYKQNHB-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: 444.03

Molecular Weight (Monoisotopic): 443.0893

AlogP: 6.07

#Rotatable Bonds: 6

Polar Surface Area: 36.44

Molecular Species: BASE

HBA: 5

HBD: ┄

#RO5 Violations: 1

HBA (Lipinski): 4

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: 9.30

CX LogP: 5.96

CX LogD: 4.07

Aromatic Rings: 4

Heavy Atoms: 29

QED Weighted: 0.36

Np Likeness Score: -2.36

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays