SID49645184

ID: ALA1411435

Chembl Id: CHEMBL1411435

PubChem CID: 1933071

Max Phase: Preclinical

Molecular Formula: C15H12FN3O3S

Molecular Weight: 333.34

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=C(NC(=S)NNC(=O)c1ccccc1O)c1ccc(F)cc1

Standard InChI:  InChI=1S/C15H12FN3O3S/c16-10-7-5-9(6-8-10)13(21)17-15(23)19-18-14(22)11-3-1-2-4-12(11)20/h1-8,20H,(H,18,22)(H2,17,19,21,23)

Standard InChI Key:  UGIXWPMCTBKQBZ-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA1411435

   4-Fluoro-N-[N'-(2-hydroxy-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: 333.34

Molecular Weight (Monoisotopic): 333.0583

AlogP: 1.48

#Rotatable Bonds: 2

Polar Surface Area: 90.46

Molecular Species: NEUTRAL

HBA: 4

HBD: 4

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): 4

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 8.07

CX Basic pKa: ┄

CX LogP: 3.12

CX LogD: 3.04

Aromatic Rings: 2

Heavy Atoms: 23

QED Weighted: 0.49

Np Likeness Score: -1.88

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