ID: ALA4218889

Max Phase: Preclinical

Molecular Formula: C16H10N2O2S

Molecular Weight: 294.33

Molecule Type: Small molecule

Representations

Canonical SMILES:  N#C/C(=C\c1ccc(O)cc1O)c1nc2ccccc2s1

Standard InChI:  InChI=1S/C16H10N2O2S/c17-9-11(7-10-5-6-12(19)8-14(10)20)16-18-13-3-1-2-4-15(13)21-16/h1-8,19-20H/b11-7+

Standard InChI Key:  DUANVZFOXHANPF-YRNVUSSQSA-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: 294.33

Molecular Weight (Monoisotopic): 294.0463

AlogP: 3.77

#Rotatable Bonds: 2

Polar Surface Area: 77.14

Molecular Species: NEUTRAL

HBA: 5

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 4

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 7.71

CX Basic pKa: 0.53

CX LogP: 3.94

CX LogD: 3.76

Aromatic Rings: 3

Heavy Atoms: 21

QED Weighted: 0.71

Np Likeness Score: -1.22

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