ID: ALA5267655

Max Phase: Preclinical

Molecular Formula: C14H12N6OS

Molecular Weight: 312.36

Representations

Canonical SMILES:  O=C(CSc1nnnn1-c1ccccc1)Nc1ccccn1

Standard InChI:  InChI=1S/C14H12N6OS/c21-13(16-12-8-4-5-9-15-12)10-22-14-17-18-19-20(14)11-6-2-1-3-7-11/h1-9H,10H2,(H,15,16,21)

Standard InChI Key:  BGLSDVVHSXPOQW-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: 312.36

Molecular Weight (Monoisotopic): 312.0793

AlogP: 1.79

#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: 11.91

CX Basic pKa: 4.03

CX LogP: 2.30

CX LogD: 2.30

Aromatic Rings: 3

Heavy Atoms: 22

QED Weighted: 0.72

Np Likeness Score: -3.20

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