ID: ALA5289758

Max Phase: Preclinical

Molecular Formula: C14H13N7OS

Molecular Weight: 327.37

Representations

Canonical SMILES:  CC(Sc1nnnn1-c1ccccc1)C(=O)Nc1cnccn1

Standard InChI:  InChI=1S/C14H13N7OS/c1-10(13(22)17-12-9-15-7-8-16-12)23-14-18-19-20-21(14)11-5-3-2-4-6-11/h2-10H,1H3,(H,16,17,22)

Standard InChI Key:  XQSFWZGAMDXRSB-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: 327.37

Molecular Weight (Monoisotopic): 327.0902

AlogP: 1.57

#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: 11.10

CX Basic pKa: 0.08

CX LogP: 1.65

CX LogD: 1.65

Aromatic Rings: 3

Heavy Atoms: 23

QED Weighted: 0.71

Np Likeness Score: -2.93

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