ID: ALA186831

Max Phase: Preclinical

Molecular Formula: C25H18F3N7O

Molecular Weight: 489.46

Molecule Type: Small molecule

Representations

Canonical SMILES:  N=C(N)c1cccc(-n2nc(C(F)(F)F)cc2C(=O)Nc2ccc(-n3cnc4ccccc43)cc2)c1

Standard InChI:  InChI=1S/C25H18F3N7O/c26-25(27,28)22-13-21(35(33-22)18-5-3-4-15(12-18)23(29)30)24(36)32-16-8-10-17(11-9-16)34-14-31-19-6-1-2-7-20(19)34/h1-14H,(H3,29,30)(H,32,36)

Standard InChI Key:  NTLLPLUWZPVXAP-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: 489.46

Molecular Weight (Monoisotopic): 489.1525

AlogP: 4.77

#Rotatable Bonds: 5

Polar Surface Area: 114.61

Molecular Species: BASE

HBA: 6

HBD: 3

#RO5 Violations: 0

HBA (Lipinski): 8

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 11.35

CX LogP: 4.42

CX LogD: 2.02

Aromatic Rings: 5

Heavy Atoms: 36

QED Weighted: 0.24

Np Likeness Score: -1.73

References

1. Smallheer JM, Alexander RS, Wang J, Wang S, Nakajima S, Rossi KA, Smallwood A, Barbera F, Burdick D, Luettgen JM, Knabb RM, Wexler RR, Jadhav PK..  (2004)  SAR and factor IXa crystal structure of a dual inhibitor of factors IXa and Xa.,  14  (21): [PMID:15454208] [10.1016/j.bmcl.2004.08.034]

Source

Source(1):

• Scientific Literature