ID: ALA210508

Max Phase: Preclinical

Molecular Formula: C28H23N3O2

Molecular Weight: 433.51

Molecule Type: Small molecule

Representations

Canonical SMILES:  O=C(Cc1ccccc1)NCc1cccc(-c2cccc(-c3cc4c[nH]ccc-4n3)c2O)c1

Standard InChI:  InChI=1S/C28H23N3O2/c32-27(15-19-6-2-1-3-7-19)30-17-20-8-4-9-21(14-20)23-10-5-11-24(28(23)33)26-16-22-18-29-13-12-25(22)31-26/h1-14,16,18,29,33H,15,17H2,(H,30,32)

Standard InChI Key:  BJXYQVXYNSCSFX-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: 433.51

Molecular Weight (Monoisotopic): 433.1790

AlogP: 5.41

#Rotatable Bonds: 6

Polar Surface Area: 78.01

Molecular Species: NEUTRAL

HBA: 3

HBD: 3

#RO5 Violations: 1

HBA (Lipinski): 5

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 8.92

CX Basic pKa: 4.11

CX LogP: 5.37

CX LogD: 5.35

Aromatic Rings: 3

Heavy Atoms: 33

QED Weighted: 0.33

Np Likeness Score: -0.68

References

1. Riggs JR, Hu H, Kolesnikov A, Leahy EM, Wesson KE, Shrader WD, Vijaykumar D, Wahl TA, Tong Z, Sprengeler PA, Green MJ, Yu C, Katz BA, Sanford E, Nguyen M, Cabuslay R, Young WB..  (2006)  Novel 5-azaindole factor VIIa inhibitors.,  16  (12): [PMID:16621549] [10.1016/j.bmcl.2006.03.049]

Source

Source(1):

• Scientific Literature