ID: ALA2419501

Max Phase: Preclinical

Molecular Formula: C21H22N4O5S

Molecular Weight: 442.50

Molecule Type: Small molecule

Representations

Canonical SMILES:  CCOC(=O)c1cc(C#N)c(N2CC(C(=O)NS(=O)(=O)Cc3ccccc3)C2)nc1C

Standard InChI:  InChI=1S/C21H22N4O5S/c1-3-30-21(27)18-9-16(10-22)19(23-14(18)2)25-11-17(12-25)20(26)24-31(28,29)13-15-7-5-4-6-8-15/h4-9,17H,3,11-13H2,1-2H3,(H,24,26)

Standard InChI Key:  AOOWVFPXPVQQGP-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

Properties

Molecular Weight: 442.50

Molecular Weight (Monoisotopic): 442.1311

AlogP: 1.52

#Rotatable Bonds: 7

Polar Surface Area: 129.46

Molecular Species: ACID

HBA: 8

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 9

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 3.95

CX Basic pKa: 1.90

CX LogP: 1.85

CX LogD: 0.91

Aromatic Rings: 2

Heavy Atoms: 31

QED Weighted: 0.64

Np Likeness Score: -1.49

References

1. Bach P, Antonsson T, Bylund R, Björkman JA, Österlund K, Giordanetto F, van Giezen JJ, Andersen SM, Zachrisson H, Zetterberg F..  (2013)  Lead optimization of ethyl 6-aminonicotinate acyl sulfonamides as antagonists of the P2Y12 receptor. separation of the antithrombotic effect and bleeding for candidate drug AZD1283.,  56  (17): [PMID:23899349] [10.1021/jm400820m]

Source

Source(1):

• Scientific Literature