ID: ALA2409314

Max Phase: Preclinical

Molecular Formula: C31H27N3O4

Molecular Weight: 505.57

Molecule Type: Small molecule

Representations

Canonical SMILES:  COc1cc([C@@H]2Nc3ccc(C(=N)N)cc3[C@H]3c4ccccc4C[C@H]32)c(-c2ccc(C(=O)O)cc2)cc1O

Standard InChI:  InChI=1S/C31H27N3O4/c1-38-27-15-22(21(14-26(27)35)16-6-8-17(9-7-16)31(36)37)29-24-12-18-4-2-3-5-20(18)28(24)23-13-19(30(32)33)10-11-25(23)34-29/h2-11,13-15,24,28-29,34-35H,12H2,1H3,(H3,32,33)(H,36,37)/t24-,28-,29+/m1/s1

Standard InChI Key:  UZOHOGNUODEPEP-USOMCTOXSA-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: 505.57

Molecular Weight (Monoisotopic): 505.2002

AlogP: 5.52

#Rotatable Bonds: 5

Polar Surface Area: 128.66

Molecular Species: ZWITTERION

HBA: 5

HBD: 5

#RO5 Violations: 2

HBA (Lipinski): 7

HBD (Lipinski): 6

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 4.06

CX Basic pKa: 12.50

CX LogP: 3.22

CX LogD: 3.22

Aromatic Rings: 4

Heavy Atoms: 38

QED Weighted: 0.18

Np Likeness Score: 0.38

References

1. Priestley ES, De Lucca I, Zhou J, Zhou J, Saiah E, Stanton R, Robinson L, Luettgen JM, Wei A, Wen X, Knabb RM, Wong PC, Wexler RR..  (2013)  Discovery and gram-scale synthesis of BMS-593214, a potent, selective FVIIa inhibitor.,  23  (8): [PMID:23478148] [10.1016/j.bmcl.2013.02.013]

2. Priestley ES, De Lucca I, Zhou J, Zhou J, Saiah E, Stanton R, Robinson L, Luettgen JM, Wei A, Wen X, Knabb RM, Wong PC, Wexler RR..  (2013)  Discovery and gram-scale synthesis of BMS-593214, a potent, selective FVIIa inhibitor.,  23  (8): [PMID:23478148] [10.1016/j.bmcl.2013.02.013]

Source

Source(1):

• Scientific Literature