ID: ALA4204475

Max Phase: Preclinical

Molecular Formula: C18H12N2O3S

Molecular Weight: 336.37

Molecule Type: Small molecule

Representations

Canonical SMILES:  N#C/C(=C\c1ccc(OCC(=O)O)cc1)c1nc2ccccc2s1

Standard InChI:  InChI=1S/C18H12N2O3S/c19-10-13(18-20-15-3-1-2-4-16(15)24-18)9-12-5-7-14(8-6-12)23-11-17(21)22/h1-9H,11H2,(H,21,22)/b13-9+

Standard InChI Key:  DFFYNCNTRDHZNE-UKTHLTGXSA-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: 336.37

Molecular Weight (Monoisotopic): 336.0569

AlogP: 3.82

#Rotatable Bonds: 5

Polar Surface Area: 83.21

Molecular Species: ACID

HBA: 5

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 2.89

CX Basic pKa: 0.54

CX LogP: 3.87

CX LogD: 0.38

Aromatic Rings: 3

Heavy Atoms: 24

QED Weighted: 0.72

Np Likeness Score: -1.68

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