SID492826

ID: ALA4299153

Chembl Id: CHEMBL4299153

PubChem CID: 136505337

Max Phase: Preclinical

Molecular Formula: C18H14ClN3O2S

Molecular Weight: 336.40

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=C1C2=C3C4=[N+](CCc5c[nH]c1c54)[C@H]1C[C@@]34C[C@H](N2)SC4=CC1=O.[Cl-]

Standard InChI:  InChI=1S/C18H13N3O2S.ClH/c22-9-3-10-18-4-8(9)21-2-1-7-6-19-14-12(7)16(21)13(18)15(17(14)23)20-11(5-18)24-10;/h3,6,8,11H,1-2,4-5H2,(H,19,20,23);1H/t8-,11+,18?;/m0./s1

Standard InChI Key:  KSVAXROZYWTVFR-RRHRNEOOSA-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: 336.40

Molecular Weight (Monoisotopic): 336.0801

AlogP: 1.11

#Rotatable Bonds: 0

Polar Surface Area: 64.97

Molecular Species: NEUTRAL

HBA: 4

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 12.13

CX Basic pKa:

CX LogP: -3.41

CX LogD: -3.41

Aromatic Rings: 1

Heavy Atoms: 24

QED Weighted: 0.70

Np Likeness Score: 3.27

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays