ID: ALA3127431

Max Phase: Preclinical

Molecular Formula: C15H16N4OS

Molecular Weight: 300.39

Molecule Type: Small molecule

Representations

Canonical SMILES:  Cc1cccc(C)c1NC(=S)NNC(=O)c1ccncc1

Standard InChI:  InChI=1S/C15H16N4OS/c1-10-4-3-5-11(2)13(10)17-15(21)19-18-14(20)12-6-8-16-9-7-12/h3-9H,1-2H3,(H,18,20)(H2,17,19,21)

Standard InChI Key:  YROIJMSKKWISEM-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: 300.39

Molecular Weight (Monoisotopic): 300.1045

AlogP: 2.33

#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: 2.84

CX LogD: 2.83

Aromatic Rings: 2

Heavy Atoms: 21

QED Weighted: 0.59

Np Likeness Score: -2.05

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. Kumar G, Agarwal R, Swaminathan S..  (2016)  Small molecule non-peptide inhibitors of botulinum neurotoxin serotype E: Structure-activity relationship and a pharmacophore model.,  24  (18): [PMID:27353886] [10.1016/j.bmc.2016.06.036]

Source

Source(1):

• Scientific Literature