ID: ALA204997

Max Phase: Preclinical

Molecular Formula: C17H14N6O

Molecular Weight: 318.34

Molecule Type: Small molecule

Representations

Canonical SMILES:  N=C(N)c1ccc2[nH]c(-c3n[nH]c(-c4ccccc4)c3O)nc2c1

Standard InChI:  InChI=1S/C17H14N6O/c18-16(19)10-6-7-11-12(8-10)21-17(20-11)14-15(24)13(22-23-14)9-4-2-1-3-5-9/h1-8,24H,(H3,18,19)(H,20,21)(H,22,23)

Standard InChI Key:  CKSIVONWCYACAP-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: 318.34

Molecular Weight (Monoisotopic): 318.1229

AlogP: 2.61

#Rotatable Bonds: 3

Polar Surface Area: 127.46

Molecular Species: ZWITTERION

HBA: 4

HBD: 5

#RO5 Violations: 0

HBA (Lipinski): 7

HBD (Lipinski): 6

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 4.81

CX Basic pKa: 11.00

CX LogP: 2.55

CX LogD: 2.55

Aromatic Rings: 4

Heavy Atoms: 24

QED Weighted: 0.29

Np Likeness Score: -0.81

References

1. Vijaykumar D, Sprengeler PA, Shaghafi M, Spencer JR, Katz BA, Yu C, Rai R, Young WB, Schultz B, Janc J..  (2006)  Discovery of novel hydroxy pyrazole based factor IXa inhibitor.,  16  (10): [PMID:16487703] [10.1016/j.bmcl.2006.01.123]

2. Mark Wenlock and Nicholas Tomkinson. Experimental in vitro DMPK and physicochemical data on a set of publicly disclosed compounds,  [10.6019/CHEMBL3301361]

3. Jayne CL, Andreani T, Chan TY, Chelliah MV, Clasby MC, Dwyer M, Eagen KA, Fried S, Greenlee WJ, Guo Z, Hawes B, Hruza A, Ingram R, Keertikar KM, Neelamkavil S, Reichert P, Xia Y, Chackalamannil S..  (2020)  Discovery of hydroxy pyrimidine Factor IXa inhibitors.,  30  (15): [PMID:32527459] [10.1016/j.bmcl.2020.127279]

Source

Source(2):

• Scientific Literature
• AstraZeneca Deposited Data