ID: ALA4294257

Max Phase: Preclinical

Molecular Formula: C19H17N3S

Molecular Weight: 319.43

Molecule Type: Small molecule

Representations

Canonical SMILES:  Cc1ccc(NC(=S)N/N=C/c2ccc3ccccc3c2)cc1

Standard InChI:  InChI=1S/C19H17N3S/c1-14-6-10-18(11-7-14)21-19(23)22-20-13-15-8-9-16-4-2-3-5-17(16)12-15/h2-13H,1H3,(H2,21,22,23)/b20-13+

Standard InChI Key:  HABBMCVSTDTDQP-DEDYPNTBSA-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: 319.43

Molecular Weight (Monoisotopic): 319.1143

AlogP: 4.47

#Rotatable Bonds: 3

Polar Surface Area: 36.42

Molecular Species: NEUTRAL

HBA: 2

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 3

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 11.41

CX Basic pKa: 2.78

CX LogP: 5.41

CX LogD: 5.41

Aromatic Rings: 3

Heavy Atoms: 23

QED Weighted: 0.42

Np Likeness Score: -1.76

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