ID: ALA3127420

Max Phase: Preclinical

Molecular Formula: C14H14N4OS

Molecular Weight: 286.36

Molecule Type: Small molecule

Representations

Canonical SMILES:  Cc1ccc(NC(=S)NNC(=O)c2ccncc2)cc1

Standard InChI:  InChI=1S/C14H14N4OS/c1-10-2-4-12(5-3-10)16-14(20)18-17-13(19)11-6-8-15-9-7-11/h2-9H,1H3,(H,17,19)(H2,16,18,20)

Standard InChI Key:  CAPKWGXKALABBY-UHFFFAOYSA-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: 286.36

Molecular Weight (Monoisotopic): 286.0888

AlogP: 2.02

#Rotatable Bonds: 2

Polar Surface Area: 66.05

Molecular Species: NEUTRAL

HBA: 3

HBD: 3

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 9.19

CX Basic pKa: 3.19

CX LogP: 2.33

CX LogD: 2.32

Aromatic Rings: 2

Heavy Atoms: 20

QED Weighted: 0.58

Np Likeness Score: -2.26

References

1. Bhat MA, Khan AA, Khan S, Al-Omar MA, Parvez MK, Al-Dosari MS, Al-Dhfyan A..  (2014)  Synthesis and anti-Candidal activity of N-(4-aryl/cyclohexyl)-2-(pyridine-4-yl carbonyl) hydrazinecarbothioamide.,  24  (5): [PMID:24513049] [10.1016/j.bmcl.2014.01.060]

2. Işık S, Vullo D, Durdagi S, Ekinci D, Şentürk M, Çetin A, Şentürk E, Supuran CT..  (2015)  Interaction of carbonic anhydrase isozymes I, II, and IX with some pyridine and phenol hydrazinecarbothioamide derivatives.,  25  (23): [PMID:26520662] [10.1016/j.bmcl.2015.10.021]

Source

Source(1):

• Scientific Literature