ID: ALA378860

Max Phase: Preclinical

Molecular Formula: C21H17ClN2O3S

Molecular Weight: 412.90

Molecule Type: Small molecule

Representations

Canonical SMILES:  N#CC1=C(/N=C\c2ccc(-c3ccc(C(=O)O)c(Cl)c3)o2)SC2CCCCC12

Standard InChI:  InChI=1S/C21H17ClN2O3S/c22-17-9-12(5-7-15(17)21(25)26)18-8-6-13(27-18)11-24-20-16(10-23)14-3-1-2-4-19(14)28-20/h5-9,11,14,19H,1-4H2,(H,25,26)/b24-11-

Standard InChI Key:  KIBZYGPSCVIUCQ-MYKKPKGFSA-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: 412.90

Molecular Weight (Monoisotopic): 412.0648

AlogP: 5.76

#Rotatable Bonds: 4

Polar Surface Area: 86.59

Molecular Species: ACID

HBA: 5

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 2.91

CX Basic pKa: 1.47

CX LogP: 4.98

CX LogD: 1.66

Aromatic Rings: 2

Heavy Atoms: 28

QED Weighted: 0.64

Np Likeness Score: -0.82

References

1. Schepetkin IA, Khlebnikov AI, Kirpotina LN, Quinn MT..  (2006)  Novel small-molecule inhibitors of anthrax lethal factor identified by high-throughput screening.,  49  (17): [PMID:16913712] [10.1021/jm0605132]

Source

Source(1):

• Scientific Literature