3-amino-N-(3-chloro-2-methylphenyl)-5-oxo-6,7-dihydro-5H-cyclopenta[e]thieno[2,3-b]pyridine-2-carboxamide

ID: ALA3771285

Chembl Id: CHEMBL3771285

PubChem CID: 127028127

Max Phase: Preclinical

Molecular Formula: C18H14ClN3O2S

Molecular Weight: 371.85

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cc1c(Cl)cccc1NC(=O)c1sc2nc3c(cc2c1N)C(=O)CC3

Standard InChI:  InChI=1S/C18H14ClN3O2S/c1-8-11(19)3-2-4-12(8)21-17(24)16-15(20)10-7-9-13(5-6-14(9)23)22-18(10)25-16/h2-4,7H,5-6,20H2,1H3,(H,21,24)

Standard InChI Key:  OOELREAJRFALHT-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA3771285

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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: 371.85

Molecular Weight (Monoisotopic): 371.0495

AlogP: 4.22

#Rotatable Bonds: 2

Polar Surface Area: 85.08

Molecular Species: NEUTRAL

HBA: 5

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): 3

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 13.85

CX Basic pKa: ┄

CX LogP: 3.90

CX LogD: 3.90

Aromatic Rings: 3

Heavy Atoms: 25

QED Weighted: 0.71

Np Likeness Score: -1.85

References

1. Arabshahi HJ, van Rensburg M, Pilkington LI, Jeon CY, Song M, Gridel L, Leung E, Barker D, Vuica-Ross M, Volcho KP, Zakharenko AL, Lavrik OI, Reynisson J.  (2015)  A synthesis, in silico, in vitro and in vivo study of thieno[2,3-b]pyridine anticancer analogues,  6  (11): [10.1039/C5MD00245A]

Source

Source(1):

• Scientific Literature