ID: ALA214352

Max Phase: Preclinical

Molecular Formula: C27H27N5O4

Molecular Weight: 485.54

Molecule Type: Small molecule

Representations

Canonical SMILES:  N=C(N)c1ccc2[nH]c(-c3cccc(-c4cc(CNC(=O)N5CCOCC5)ccc4O)c3O)cc2c1

Standard InChI:  InChI=1S/C27H27N5O4/c28-26(29)17-5-6-22-18(13-17)14-23(31-22)20-3-1-2-19(25(20)34)21-12-16(4-7-24(21)33)15-30-27(35)32-8-10-36-11-9-32/h1-7,12-14,31,33-34H,8-11,15H2,(H3,28,29)(H,30,35)

Standard InChI Key:  BOUMHCYUMRQJGX-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: 485.54

Molecular Weight (Monoisotopic): 485.2063

AlogP: 3.74

#Rotatable Bonds: 5

Polar Surface Area: 147.69

Molecular Species: BASE

HBA: 5

HBD: 6

#RO5 Violations: 1

HBA (Lipinski): 9

HBD (Lipinski): 7

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 8.76

CX Basic pKa: 11.21

CX LogP: 2.09

CX LogD: 0.83

Aromatic Rings: 4

Heavy Atoms: 36

QED Weighted: 0.19

Np Likeness Score: -0.62

References

1. Vijaykumar D, Rai R, Shaghafi M, Ton T, Torkelson S, Leahy EM, Riggs JR, Hu H, Sprengeler PA, Shrader WD, O'Bryan C, Cabuslay R, Sanford E, Gjerstadt E, Liu L, Sukbuntherng J, Young WB..  (2006)  Efforts toward oral bioavailability in factor VIIa inhibitors.,  16  (14): [PMID:16650987] [10.1016/j.bmcl.2006.04.018]

Source

Source(1):

• Scientific Literature