SID507062

ID: ALA4299185

Chembl Id: CHEMBL4299185

PubChem CID: 145946400

Max Phase: Preclinical

Molecular Formula: C18H14ClN3O2S

Molecular Weight: 335.39

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cl.O=C1C=C[C@@]23C[C@@H](NC4=C2C2=NCCc5c[nH]c(c52)C4=O)SC3=C1

Standard InChI:  InChI=1S/C18H13N3O2S.ClH/c22-9-1-3-18-6-11(24-10(18)5-9)21-16-13(18)14-12-8(2-4-19-14)7-20-15(12)17(16)23;/h1,3,5,7,11,20-21H,2,4,6H2;1H/t11-,18-;/m0./s1

Standard InChI Key:  VPVOQOGKXVWZLR-IMAPBUGXSA-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: 335.39

Molecular Weight (Monoisotopic): 335.0728

AlogP: 1.89

#Rotatable Bonds: 0

Polar Surface Area: 74.32

Molecular Species: NEUTRAL

HBA: 5

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 13.29

CX Basic pKa: 8.01

CX LogP: 0.45

CX LogD: -0.25

Aromatic Rings: 1

Heavy Atoms: 24

QED Weighted: 0.76

Np Likeness Score: 3.10

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays