ID: ALA5289330

Max Phase: Preclinical

Molecular Formula: C15H14N6OS

Molecular Weight: 326.39

Representations

Canonical SMILES:  CC(Sc1nnnn1-c1ccccc1)C(=O)Nc1ccccn1

Standard InChI:  InChI=1S/C15H14N6OS/c1-11(14(22)17-13-9-5-6-10-16-13)23-15-18-19-20-21(15)12-7-3-2-4-8-12/h2-11H,1H3,(H,16,17,22)

Standard InChI Key:  JZYZPYOZZMLQMN-UHFFFAOYSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 326.39

Molecular Weight (Monoisotopic): 326.0950

AlogP: 2.18

#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: 11.85

CX Basic pKa: 4.02

CX LogP: 2.87

CX LogD: 2.87

Aromatic Rings: 3

Heavy Atoms: 23

QED Weighted: 0.72

Np Likeness Score: -2.92

References

1. 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(1):

• Scientific Literature