ID: ALA3127424

Max Phase: Preclinical

Molecular Formula: C15H15N5O2S

Molecular Weight: 329.39

Molecule Type: Small molecule

Representations

Canonical SMILES:  CC(=O)Nc1ccc(NC(=S)NNC(=O)c2ccncc2)cc1

Standard InChI:  InChI=1S/C15H15N5O2S/c1-10(21)17-12-2-4-13(5-3-12)18-15(23)20-19-14(22)11-6-8-16-9-7-11/h2-9H,1H3,(H,17,21)(H,19,22)(H2,18,20,23)

Standard InChI Key:  NSZXXDRHAXJXQU-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: 329.39

Molecular Weight (Monoisotopic): 329.0946

AlogP: 1.67

#Rotatable Bonds: 3

Polar Surface Area: 95.15

Molecular Species: NEUTRAL

HBA: 4

HBD: 4

#RO5 Violations: 0

HBA (Lipinski): 7

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 9.19

CX Basic pKa: 3.19

CX LogP: 1.05

CX LogD: 1.05

Aromatic Rings: 2

Heavy Atoms: 23

QED Weighted: 0.51

Np Likeness Score: -1.93

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]

Source

Source(1):

• Scientific Literature