ID: ALA213144

Max Phase: Preclinical

Molecular Formula: C18H13N3O5S

Molecular Weight: 383.39

Molecule Type: Small molecule

Representations

Canonical SMILES:  CC1=C(C#N)C(=O)NC(=O)/C1=C\c1ccc(-c2ccc(S(N)(=O)=O)cc2)o1

Standard InChI:  InChI=1S/C18H13N3O5S/c1-10-14(17(22)21-18(23)15(10)9-19)8-12-4-7-16(26-12)11-2-5-13(6-3-11)27(20,24)25/h2-8H,1H3,(H2,20,24,25)(H,21,22,23)/b14-8-

Standard InChI Key:  WKDDBZZRMADIHU-ZSOIEALJSA-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: 383.39

Molecular Weight (Monoisotopic): 383.0576

AlogP: 1.47

#Rotatable Bonds: 3

Polar Surface Area: 143.26

Molecular Species: ACID

HBA: 6

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 8

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 5.86

CX Basic pKa:

CX LogP: 0.79

CX LogD: -0.62

Aromatic Rings: 2

Heavy Atoms: 27

QED Weighted: 0.61

Np Likeness Score: -1.24

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