ID: ALA4452708

Max Phase: Preclinical

Molecular Formula: C17H12ClN5O4S2

Molecular Weight: 449.90

Molecule Type: Unknown

Representations

Canonical SMILES:  O=C(Nc1nc2ccc(Cl)cc2s1)NN1C(=O)CSC1c1ccc([N+](=O)[O-])cc1

Standard InChI:  InChI=1S/C17H12ClN5O4S2/c18-10-3-6-12-13(7-10)29-17(19-12)20-16(25)21-22-14(24)8-28-15(22)9-1-4-11(5-2-9)23(26)27/h1-7,15H,8H2,(H2,19,20,21,25)

Standard InChI Key:  HFEFVMLCQRYGPR-UHFFFAOYSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 449.90

Molecular Weight (Monoisotopic): 449.0019

AlogP: 4.17

#Rotatable Bonds: 4

Polar Surface Area: 117.47

Molecular Species: NEUTRAL

HBA: 7

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 9

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 7.55

CX Basic pKa:

CX LogP: 3.98

CX LogD: 3.77

Aromatic Rings: 3

Heavy Atoms: 29

QED Weighted: 0.46

Np Likeness Score: -2.14

References

1. Jamal Gilani S, Zaheen Hassan M, Sarim Imam S, Kala C, Prakash Dixit S..  (2019)  Novel benzothiazole hydrazine carboxamide hybrid scaffolds as potential in vitro GABA AT enzyme inhibitors: Synthesis, molecular docking and antiepileptic evaluation.,  29  (14): [PMID:31084949] [10.1016/j.bmcl.2019.05.007]

Source

Source(1):

• Scientific Literature