ID: ALA1399439

Max Phase: Preclinical

Molecular Formula: C14H14N4OS

Molecular Weight: 286.36

Molecule Type: Small molecule

Representations

Canonical SMILES:  Cc1ccccc1N=C(S)NNC(=O)c1ccncc1

Standard InChI:  InChI=1S/C14H14N4OS/c1-10-4-2-3-5-12(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:  DUCBLVDTLSAVMM-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: 2.24

#Rotatable Bonds: 2

Polar Surface Area: 66.38

Molecular Species: ACID

HBA: 3

HBD: 3

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 6.23

CX Basic pKa: 7.13

CX LogP: 3.51

CX LogD: 3.32

Aromatic Rings: 2

Heavy Atoms: 20

QED Weighted: 0.34

Np Likeness Score: -1.55

References

1. PubChem BioAssay data set, 

2. 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]

Source

Source(2):

• Scientific Literature
• PubChem BioAssays