ID: ALA4210388

Max Phase: Preclinical

Molecular Formula: C27H21ClN6O3

Molecular Weight: 512.96

Molecule Type: Small molecule

Representations

Canonical SMILES:  O=C(Nc1ncccn1)c1ccc(CN2C(=O)c3ccc(Cl)cc3NC(=O)[C@H]2Cc2cccnc2)cc1

Standard InChI:  InChI=1S/C27H21ClN6O3/c28-20-8-9-21-22(14-20)32-25(36)23(13-18-3-1-10-29-15-18)34(26(21)37)16-17-4-6-19(7-5-17)24(35)33-27-30-11-2-12-31-27/h1-12,14-15,23H,13,16H2,(H,32,36)(H,30,31,33,35)/t23-/m1/s1

Standard InChI Key:  CVQAFQHAQPACLD-HSZRJFAPSA-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: 512.96

Molecular Weight (Monoisotopic): 512.1364

AlogP: 3.98

#Rotatable Bonds: 6

Polar Surface Area: 117.18

Molecular Species: NEUTRAL

HBA: 6

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 9

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 12.23

CX Basic pKa: 4.92

CX LogP: 4.04

CX LogD: 4.04

Aromatic Rings: 4

Heavy Atoms: 37

QED Weighted: 0.40

Np Likeness Score: -1.06

References

1. Letourneau JJ, Stroke IL, Hilbert DW, Sturzenbecker LJ, Marinelli BA, Quintero JG, Sabalski J, Ma L, Diller DJ, Stein PD, Webb ML..  (2018)  Identification and initial optimization of inhibitors of Clostridium difficile (C. difficile) toxin B (TcdB).,  28  (4): [PMID:29331267] [10.1016/j.bmcl.2018.01.005]

Source

Source(1):

• Scientific Literature