ID: ALA3527359

Max Phase: Preclinical

Molecular Formula: C31H36N4O8

Molecular Weight: 474.56

Molecule Type: Small molecule

Representations

Canonical SMILES:  COc1ccc(C(=O)Nc2cccc(O)c2NC(=O)c2ccc(N3CCCN(C)CC3)cc2)cc1.O=C(O)CCC(=O)O

Standard InChI:  InChI=1S/C27H30N4O4.C4H6O4/c1-30-15-4-16-31(18-17-30)21-11-7-19(8-12-21)27(34)29-25-23(5-3-6-24(25)32)28-26(33)20-9-13-22(35-2)14-10-20;5-3(6)1-2-4(7)8/h3,5-14,32H,4,15-18H2,1-2H3,(H,28,33)(H,29,34);1-2H2,(H,5,6)(H,7,8)

Standard InChI Key:  LVXMNNYEMDFQRN-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: 474.56

Molecular Weight (Monoisotopic): 474.2267

AlogP: 4.05

#Rotatable Bonds: 6

Polar Surface Area: 94.14

Molecular Species: BASE

HBA: 6

HBD: 3

#RO5 Violations: 0

HBA (Lipinski): 8

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 8.32

CX Basic pKa: 8.95

CX LogP: 2.96

CX LogD: 2.35

Aromatic Rings: 3

Heavy Atoms: 35

QED Weighted: 0.47

Np Likeness Score: -0.95

References

1. Shiraga T, Yajima K, Suzuki K, Suzuki K, Hashimoto T, Iwatsubo T, Miyashita A, Usui T..  (2012)  Identification of UDP-glucuronosyltransferases responsible for the glucuronidation of darexaban, an oral factor Xa inhibitor, in human liver and intestine.,  40  (2): [PMID:22031623] [10.1124/dmd.111.042614]

Source

Source(1):

• Scientific Literature