SID24816287

ID: ALA1558968

Chembl Id: CHEMBL1558968

Cas Number: 1052537-97-9

PubChem CID: 16194866

Max Phase: Preclinical

Molecular Formula: C19H23BrClN3OS2

Molecular Weight: 452.44

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cc1ccc2sc(N(CCCN(C)C)C(=O)c3ccc(Br)s3)nc2c1C.Cl

Standard InChI:  InChI=1S/C19H22BrN3OS2.ClH/c1-12-6-7-14-17(13(12)2)21-19(26-14)23(11-5-10-22(3)4)18(24)15-8-9-16(20)25-15;/h6-9H,5,10-11H2,1-4H3;1H

Standard InChI Key:  NZPHDGJKYCKSCY-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: 452.44

Molecular Weight (Monoisotopic): 451.0388

AlogP: 5.34

#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: 5.71

CX LogD: 3.82

Aromatic Rings: 3

Heavy Atoms: 26

QED Weighted: 0.51

Np Likeness Score: -2.38

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays