ID: ALA5277916

Max Phase: Preclinical

Molecular Formula: C13H11N7OS

Molecular Weight: 313.35

Representations

Canonical SMILES:  O=C(CSc1nnnn1-c1ccccc1)Nc1cnccn1

Standard InChI:  InChI=1S/C13H11N7OS/c21-12(16-11-8-14-6-7-15-11)9-22-13-17-18-19-20(13)10-4-2-1-3-5-10/h1-8H,9H2,(H,15,16,21)

Standard InChI Key:  JXADJFITJIDUKL-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: 313.35

Molecular Weight (Monoisotopic): 313.0746

AlogP: 1.18

#Rotatable Bonds: 5

Polar Surface Area: 98.48

Molecular Species: NEUTRAL

HBA: 8

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 8

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 11.14

CX Basic pKa: 0.09

CX LogP: 1.08

CX LogD: 1.08

Aromatic Rings: 3

Heavy Atoms: 22

QED Weighted: 0.71

Np Likeness Score: -3.21

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