ID: ALA4287737

Max Phase: Preclinical

Molecular Formula: C22H17N3S

Molecular Weight: 355.47

Molecule Type: Small molecule

Representations

Canonical SMILES:  S=C(N/N=C/c1cccc2ccccc12)Nc1cccc2ccccc12

Standard InChI:  InChI=1S/C22H17N3S/c26-22(24-21-14-6-10-17-8-2-4-13-20(17)21)25-23-15-18-11-5-9-16-7-1-3-12-19(16)18/h1-15H,(H2,24,25,26)/b23-15+

Standard InChI Key:  SPGHPDBBGZQZMZ-HZHRSRAPSA-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: 355.47

Molecular Weight (Monoisotopic): 355.1143

AlogP: 5.31

#Rotatable Bonds: 3

Polar Surface Area: 36.42

Molecular Species: NEUTRAL

HBA: 2

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 3

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 11.40

CX Basic pKa: 2.70

CX LogP: 5.89

CX LogD: 5.89

Aromatic Rings: 4

Heavy Atoms: 26

QED Weighted: 0.30

Np Likeness Score: -1.54

References

1. Sens L, de Souza ACA, Pacheco LA, Menegatti ACO, Mori M, Mascarello A, Nunes RJ, Terenzi H..  (2018)  Synthetic thiosemicarbazones as a new class of Mycobacterium tuberculosis protein tyrosine phosphatase A inhibitors.,  26  (21): [PMID:30389409] [10.1016/j.bmc.2018.10.030]

Source

Source(1):

• Scientific Literature