ID: ALA1422461

Max Phase: Preclinical

Molecular Formula: C16H16ClN3O2S

Molecular Weight: 349.84

Molecule Type: Small molecule

Representations

Canonical SMILES:  O=C(COc1ccc(Cl)cc1)NNC(=S)NCc1ccccc1

Standard InChI:  InChI=1S/C16H16ClN3O2S/c17-13-6-8-14(9-7-13)22-11-15(21)19-20-16(23)18-10-12-4-2-1-3-5-12/h1-9H,10-11H2,(H,19,21)(H2,18,20,23)

Standard InChI Key:  IHQAGAOCJRUKFP-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: 349.84

Molecular Weight (Monoisotopic): 349.0652

AlogP: 2.41

#Rotatable Bonds: 5

Polar Surface Area: 62.39

Molecular Species: NEUTRAL

HBA: 3

HBD: 3

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 10.49

CX Basic pKa:

CX LogP: 3.01

CX LogD: 3.01

Aromatic Rings: 2

Heavy Atoms: 23

QED Weighted: 0.57

Np Likeness Score: -2.07

References

1. PubChem BioAssay data set, 

2. Maingot L, Elbakali J, Dumont J, Bosc D, Cousaert N, Urban A, Deglane G, Villoutreix B, Nagase H, Sperandio O, Leroux F, Deprez B, Deprez-Poulain R..  (2013)  Aggrecanase-2 inhibitors based on the acylthiosemicarbazide zinc-binding group.,  69  [PMID:24044937] [10.1016/j.ejmech.2013.08.027]

Source

Source(2):

• Scientific Literature
• PubChem BioAssays