SID49645092

ID: ALA1506216

Chembl Id: CHEMBL1506216

PubChem CID: 3132895

Max Phase: Preclinical

Molecular Formula: C15H12N4O4S

Molecular Weight: 344.35

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=C(NNC(=S)NC(=O)c1ccccc1)c1ccc([N+](=O)[O-])cc1

Standard InChI:  InChI=1S/C15H12N4O4S/c20-13(10-4-2-1-3-5-10)16-15(24)18-17-14(21)11-6-8-12(9-7-11)19(22)23/h1-9H,(H,17,21)(H2,16,18,20,24)

Standard InChI Key:  GBSKPTZPLQAXKO-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA1506216

   N-[N'-(4-Nitro-benzoyl)-hydrazinocarbothioyl]-benzamide

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

Calculated Properties

Molecular Weight: 344.35

Molecular Weight (Monoisotopic): 344.0579

AlogP: 1.54

#Rotatable Bonds: 3

Polar Surface Area: 113.37

Molecular Species: NEUTRAL

HBA: 5

HBD: 3

#RO5 Violations: ┄

HBA (Lipinski): 8

HBD (Lipinski): 3

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 8.73

CX Basic pKa: ┄

CX LogP: 2.57

CX LogD: 2.56

Aromatic Rings: 2

Heavy Atoms: 24

QED Weighted: 0.44

Np Likeness Score: -1.96

References

1. PubChem BioAssay data set, 

2. Xiao S, Wei L, Hong Z, Rao L, Ren Y, Wan J, Feng L..  (2019)  Design, synthesis and algicides activities of thiourea derivatives as the novel scaffold aldolase inhibitors.,  27  (5): [PMID:30711311] [10.1016/j.bmc.2019.01.023]

Source

Source(2):

• Scientific Literature
• PubChem BioAssays