ID: ALA2419487

Max Phase: Preclinical

Molecular Formula: C22H24N4O5S

Molecular Weight: 456.52

Molecule Type: Small molecule

Representations

Canonical SMILES:  CCOC(=O)c1cc(C#N)c(N2CC(C(=O)NS(=O)(=O)Cc3ccc(C)cc3)C2)nc1C

Standard InChI:  InChI=1S/C22H24N4O5S/c1-4-31-22(28)19-9-17(10-23)20(24-15(19)3)26-11-18(12-26)21(27)25-32(29,30)13-16-7-5-14(2)6-8-16/h5-9,18H,4,11-13H2,1-3H3,(H,25,27)

Standard InChI Key:  FIXSKMNOWATHBV-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: 456.52

Molecular Weight (Monoisotopic): 456.1467

AlogP: 1.83

#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: 2.37

CX LogD: 1.43

Aromatic Rings: 2

Heavy Atoms: 32

QED Weighted: 0.62

Np Likeness Score: -1.51

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