ID: ALA3127427

Max Phase: Preclinical

Molecular Formula: C13H11N5O3S

Molecular Weight: 317.33

Molecule Type: Small molecule

Representations

Canonical SMILES:  O=C(NNC(=S)Nc1ccccc1[N+](=O)[O-])c1ccncc1

Standard InChI:  InChI=1S/C13H11N5O3S/c19-12(9-5-7-14-8-6-9)16-17-13(22)15-10-3-1-2-4-11(10)18(20)21/h1-8H,(H,16,19)(H2,15,17,22)

Standard InChI Key:  QWPVIAIXXJQZRR-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: 317.33

Molecular Weight (Monoisotopic): 317.0583

AlogP: 1.62

#Rotatable Bonds: 3

Polar Surface Area: 109.19

Molecular Species: NEUTRAL

HBA: 5

HBD: 3

#RO5 Violations: 0

HBA (Lipinski): 8

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 9.19

CX Basic pKa: 3.19

CX LogP: 1.75

CX LogD: 1.75

Aromatic Rings: 2

Heavy Atoms: 22

QED Weighted: 0.45

Np Likeness Score: -2.44

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