ID: ALA2431598

Max Phase: Preclinical

Molecular Formula: C29H31N5O6S

Molecular Weight: 577.66

Molecule Type: Small molecule

Representations

Canonical SMILES:  CCOc1cc(C(Nc2ccc3c(N)nccc3c2)C(=O)NS(=O)(=O)c2cccc(C(N)=O)c2)ccc1OC(C)C

Standard InChI:  InChI=1S/C29H31N5O6S/c1-4-39-25-16-19(8-11-24(25)40-17(2)3)26(33-21-9-10-23-18(14-21)12-13-32-27(23)30)29(36)34-41(37,38)22-7-5-6-20(15-22)28(31)35/h5-17,26,33H,4H2,1-3H3,(H2,30,32)(H2,31,35)(H,34,36)

Standard InChI Key:  XMYBUOHBAIWKLS-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: 577.66

Molecular Weight (Monoisotopic): 577.1995

AlogP: 3.76

#Rotatable Bonds: 11

Polar Surface Area: 175.73

Molecular Species: ZWITTERION

HBA: 9

HBD: 4

#RO5 Violations: 1

HBA (Lipinski): 11

HBD (Lipinski): 6

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 3.97

CX Basic pKa: 9.18

CX LogP: 0.50

CX LogD: 0.60

Aromatic Rings: 4

Heavy Atoms: 41

QED Weighted: 0.21

Np Likeness Score: -1.12

References

1. Glunz PW, Zhang X, Zou Y, Delucca I, Nirschl AH, Cheng X, Weigelt CA, Cheney DL, Wei A, Anumula R, Luettgen JM, Rendina AR, Harpel M, Luo G, Knabb R, Wong PC, Wexler RR, Priestley ES..  (2013)  Nonbenzamidine acylsulfonamide tissue factor-factor VIIa inhibitors.,  23  (18): [PMID:23845220] [10.1016/j.bmcl.2013.06.027]

Source

Source(1):

• Scientific Literature