SID49665417

ID: ALA1551854

Chembl Id: CHEMBL1551854

PubChem CID: 2136521

Max Phase: Preclinical

Molecular Formula: C15H13N3O3S

Molecular Weight: 315.35

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=C(NC(=S)NNC(=O)c1ccccc1O)c1ccccc1

Standard InChI:  InChI=1S/C15H13N3O3S/c19-12-9-5-4-8-11(12)14(21)17-18-15(22)16-13(20)10-6-2-1-3-7-10/h1-9,19H,(H,17,21)(H2,16,18,20,22)

Standard InChI Key:  WPHNNNSMXMVSEU-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA1551854

   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: 315.35

Molecular Weight (Monoisotopic): 315.0678

AlogP: 1.34

#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: 2.98

CX LogD: 2.90

Aromatic Rings: 2

Heavy Atoms: 22

QED Weighted: 0.50

Np Likeness Score: -1.55

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]

3. Ameryckx A,Pochet L,Wang G,Yildiz E,Saadi BE,Wouters J,Van Bambeke F,Frédérick R.  (2020)  Pharmacomodulations of the benzoyl-thiosemicarbazide scaffold reveal antimicrobial agents targeting d-alanyl-d-alanine ligase in bacterio.,  200  [PMID:32497961] [10.1016/j.ejmech.2020.112444]

Source

Source(2):

• Scientific Literature
• PubChem BioAssays