ID: ALA1469806

Max Phase: Preclinical

Molecular Formula: C15H13ClN6OS

Molecular Weight: 360.83

Molecule Type: Small molecule

Representations

Canonical SMILES:  CC(Sc1nnnn1-c1ccccc1)C(=O)Nc1ccc(Cl)cn1

Standard InChI:  InChI=1S/C15H13ClN6OS/c1-10(14(23)18-13-8-7-11(16)9-17-13)24-15-19-20-21-22(15)12-5-3-2-4-6-12/h2-10H,1H3,(H,17,18,23)

Standard InChI Key:  JTTFMZCSMQVOKG-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: 360.83

Molecular Weight (Monoisotopic): 360.0560

AlogP: 2.83

#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: 11.87

CX Basic pKa: 2.09

CX LogP: 3.47

CX LogD: 3.47

Aromatic Rings: 3

Heavy Atoms: 24

QED Weighted: 0.70

Np Likeness Score: -3.11

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