ID: ALA510628

Max Phase: Preclinical

Molecular Formula: C14H7N3O2S2

Molecular Weight: 313.36

Molecule Type: Small molecule

Representations

Canonical SMILES:  N#C/C(=C\c1ccc([N+](=O)[O-])s1)c1nc2ccccc2s1

Standard InChI:  InChI=1S/C14H7N3O2S2/c15-8-9(7-10-5-6-13(20-10)17(18)19)14-16-11-3-1-2-4-12(11)21-14/h1-7H/b9-7+

Standard InChI Key:  CNCAYVJOGWWUPY-VQHVLOKHSA-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: 313.36

Molecular Weight (Monoisotopic): 312.9980

AlogP: 4.33

#Rotatable Bonds: 3

Polar Surface Area: 79.82

Molecular Species: NEUTRAL

HBA: 6

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 0.52

CX LogP: 4.57

CX LogD: 4.57

Aromatic Rings: 3

Heavy Atoms: 21

QED Weighted: 0.41

Np Likeness Score: -2.57

References

1. Saczewski F, Stencel A, Bieńczak AM, Langowska KA, Michaelis M, Werel W, Hałasa R, Reszka P, Bednarski PJ..  (2008)  Structure-activity relationships of novel heteroaryl-acrylonitriles as cytotoxic and antibacterial agents.,  43  (9): [PMID:18187237] [10.1016/j.ejmech.2007.11.017]

2. 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