ID: ALA2417909

Max Phase: Preclinical

Molecular Formula: C27H28N6O5

Molecular Weight: 516.56

Molecule Type: Small molecule

Representations

Canonical SMILES:  COc1ccc(-c2ccc(C(=O)NCC(C)(C)C)cc2C(=O)O)c(C(=O)Nc2ccc3nc(N)[nH]c3c2)n1

Standard InChI:  InChI=1S/C27H28N6O5/c1-27(2,3)13-29-23(34)14-5-7-16(18(11-14)25(36)37)17-8-10-21(38-4)33-22(17)24(35)30-15-6-9-19-20(12-15)32-26(28)31-19/h5-12H,13H2,1-4H3,(H,29,34)(H,30,35)(H,36,37)(H3,28,31,32)

Standard InChI Key:  VONRMZQOIJRIBX-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: 516.56

Molecular Weight (Monoisotopic): 516.2121

AlogP: 3.94

#Rotatable Bonds: 7

Polar Surface Area: 172.32

Molecular Species: ACID

HBA: 7

HBD: 5

#RO5 Violations: 1

HBA (Lipinski): 11

HBD (Lipinski): 6

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 3.40

CX Basic pKa: 8.13

CX LogP: 2.15

CX LogD: 2.08

Aromatic Rings: 4

Heavy Atoms: 38

QED Weighted: 0.25

Np Likeness Score: -1.17

References

1. Bolton SA, Sutton JC, Anumula R, Bisacchi GS, Jacobson B, Slusarchyk WA, Treuner UD, Wu SC, Zhao G, Pi Z, Sheriff S, Smirk RA, Bisaha S, Cheney DL, Wei A, Schumacher WA, Hartl KS, Liu E, Zahler R, Seiler SM..  (2013)  Discovery of nonbenzamidine factor VIIa inhibitors using a biaryl acid scaffold.,  23  (18): [PMID:23927973] [10.1016/j.bmcl.2013.06.028]

Source

Source(1):

• Scientific Literature