ID: ALA4209746

Max Phase: Preclinical

Molecular Formula: C17H12N2O2S

Molecular Weight: 308.36

Molecule Type: Small molecule

Representations

Canonical SMILES:  COc1cc(/C=C(\C#N)c2nc3ccccc3s2)ccc1O

Standard InChI:  InChI=1S/C17H12N2O2S/c1-21-15-9-11(6-7-14(15)20)8-12(10-18)17-19-13-4-2-3-5-16(13)22-17/h2-9,20H,1H3/b12-8+

Standard InChI Key:  JCELEMZBUWHYOM-XYOKQWHBSA-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: 308.36

Molecular Weight (Monoisotopic): 308.0619

AlogP: 4.07

#Rotatable Bonds: 3

Polar Surface Area: 66.14

Molecular Species: NEUTRAL

HBA: 5

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 4

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 8.42

CX Basic pKa: 0.54

CX LogP: 4.09

CX LogD: 4.05

Aromatic Rings: 3

Heavy Atoms: 22

QED Weighted: 0.74

Np Likeness Score: -1.21

References

1. Reshma RS, Jeankumar VU, Kapoor N, Saxena S, Bobesh KA, Vachaspathy AR, Kolattukudy PE, Sriram D..  (2017)  Mycobacterium tuberculosis lysine-ɛ-aminotransferase a potential target in dormancy: Benzothiazole based inhibitors.,  25  (10): [PMID:28389113] [10.1016/j.bmc.2017.03.053]

Source

Source(1):

• Scientific Literature