SID49643286

ID: ALA1427222

Chembl Id: CHEMBL1427222

Cas Number: 302902-55-2

PubChem CID: 702136

Max Phase: Preclinical

Molecular Formula: C15H13N5OS

Molecular Weight: 311.37

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=C(CSc1nnnn1-c1ccccc1)Nc1ccccc1

Standard InChI:  InChI=1S/C15H13N5OS/c21-14(16-12-7-3-1-4-8-12)11-22-15-17-18-19-20(15)13-9-5-2-6-10-13/h1-10H,11H2,(H,16,21)

Standard InChI Key:  UBCIOVZZCDKTCB-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA1427222

   N-phenyl-2-(1-phenyltetrazol-5-yl)sulfanylacetamide

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: 311.37

Molecular Weight (Monoisotopic): 311.0841

AlogP: 2.39

#Rotatable Bonds: 5

Polar Surface Area: 72.70

Molecular Species: NEUTRAL

HBA: 6

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 13.64

CX Basic pKa: ┄

CX LogP: 2.92

CX LogD: 2.92

Aromatic Rings: 3

Heavy Atoms: 22

QED Weighted: 0.73

Np Likeness Score: -2.99

References

1. PubChem BioAssay data set, 

2. DiPuma T, Thabthimthong T, Kelley EH, Konczak K, Beulke M, Herbert C, S Habeeb Mohammad T, Starus A, Nocek B, Olsen KW, Holz RC, Becker DP..  (2023)  Tetrazole-based inhibitors of the bacterial enzyme N-succinyl-l,l-2,6-diaminopimelic acid desuccinylase as potential antibiotics.,  83  [PMID:36764468] [10.1016/j.bmcl.2023.129177]

Source

Source(2):

• Scientific Literature
• PubChem BioAssays