ID: ALA5290013

Max Phase: Preclinical

Molecular Formula: C12H10N6OS2

Molecular Weight: 318.39

Representations

Canonical SMILES:  O=C(CSc1nnnn1-c1ccccc1)Nc1nccs1

Standard InChI:  InChI=1S/C12H10N6OS2/c19-10(14-11-13-6-7-20-11)8-21-12-15-16-17-18(12)9-4-2-1-3-5-9/h1-7H,8H2,(H,13,14,19)

Standard InChI Key:  FIIBXWXZJYUTGC-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: 318.39

Molecular Weight (Monoisotopic): 318.0358

AlogP: 1.85

#Rotatable Bonds: 5

Polar Surface Area: 85.59

Molecular Species: NEUTRAL

HBA: 8

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 7

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 7.86

CX Basic pKa:

CX LogP: 2.27

CX LogD: 2.15

Aromatic Rings: 3

Heavy Atoms: 21

QED Weighted: 0.72

Np Likeness Score: -3.66

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