ID: ALA4098007

Max Phase: Preclinical

Molecular Formula: C10H9NS3

Molecular Weight: 239.39

Molecule Type: Small molecule

Representations

Canonical SMILES:  C=CCSSc1nc2ccccc2s1

Standard InChI:  InChI=1S/C10H9NS3/c1-2-7-12-14-10-11-8-5-3-4-6-9(8)13-10/h2-6H,1,7H2

Standard InChI Key:  BTIKOIUASQFSJD-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: 239.39

Molecular Weight (Monoisotopic): 238.9897

AlogP: 4.22

#Rotatable Bonds: 4

Polar Surface Area: 12.89

Molecular Species: NEUTRAL

HBA: 4

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 1

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 0.58

CX LogP: 4.49

CX LogD: 4.49

Aromatic Rings: 2

Heavy Atoms: 14

QED Weighted: 0.45

Np Likeness Score: -1.19

References

1. Fong J, Yuan M, Jakobsen TH, Mortensen KT, Delos Santos MM, Chua SL, Yang L, Tan CH, Nielsen TE, Givskov M..  (2017)  Disulfide Bond-Containing Ajoene Analogues As Novel Quorum Sensing Inhibitors of Pseudomonas aeruginosa.,  60  (1): [PMID:27977197] [10.1021/acs.jmedchem.6b01025]

Source

Source(1):

• Scientific Literature