ID: ALA1412865

Max Phase: Preclinical

Molecular Formula: C14H11ClN6OS

Molecular Weight: 346.80

Molecule Type: Small molecule

Representations

Canonical SMILES:  O=C(CSc1nnnn1-c1ccccc1)Nc1ccc(Cl)cn1

Standard InChI:  InChI=1S/C14H11ClN6OS/c15-10-6-7-12(16-8-10)17-13(22)9-23-14-18-19-20-21(14)11-4-2-1-3-5-11/h1-8H,9H2,(H,16,17,22)

Standard InChI Key:  WLBDNDIDOYLXSE-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: 346.80

Molecular Weight (Monoisotopic): 346.0404

AlogP: 2.44

#Rotatable Bonds: 5

Polar Surface Area: 85.59

Molecular Species: NEUTRAL

HBA: 7

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 7

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 11.92

CX Basic pKa: 2.10

CX LogP: 2.90

CX LogD: 2.90

Aromatic Rings: 3

Heavy Atoms: 23

QED Weighted: 0.71

Np Likeness Score: -3.38

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