ID: ALA5270557

Max Phase: Preclinical

Molecular Formula: C13H12N6O2S

Molecular Weight: 316.35

Representations

Canonical SMILES:  CC(Sc1nnnn1-c1ccccc1)C(=O)Nc1ccon1

Standard InChI:  InChI=1S/C13H12N6O2S/c1-9(12(20)14-11-7-8-21-16-11)22-13-15-17-18-19(13)10-5-3-2-4-6-10/h2-9H,1H3,(H,14,16,20)

Standard InChI Key:  ASGPGGXMUCTECH-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: 316.35

Molecular Weight (Monoisotopic): 316.0742

AlogP: 1.77

#Rotatable Bonds: 5

Polar Surface Area: 98.73

Molecular Species: NEUTRAL

HBA: 8

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 8

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 8.86

CX Basic pKa:

CX LogP: 2.45

CX LogD: 2.44

Aromatic Rings: 3

Heavy Atoms: 22

QED Weighted: 0.72

Np Likeness Score: -3.15

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