ID: ALA5282444

Max Phase: Preclinical

Molecular Formula: C16H15N5OS

Molecular Weight: 325.40

Representations

Canonical SMILES:  CC(Sc1nnnn1-c1ccccc1)C(=O)Nc1ccccc1

Standard InChI:  InChI=1S/C16H15N5OS/c1-12(15(22)17-13-8-4-2-5-9-13)23-16-18-19-20-21(16)14-10-6-3-7-11-14/h2-12H,1H3,(H,17,22)

Standard InChI Key:  CYNKRHZDXVDIRS-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: 325.40

Molecular Weight (Monoisotopic): 325.0997

AlogP: 2.78

#Rotatable Bonds: 5

Polar Surface Area: 72.70

Molecular Species: NEUTRAL

HBA: 6

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 13.55

CX Basic pKa:

CX LogP: 3.49

CX LogD: 3.49

Aromatic Rings: 3

Heavy Atoms: 23

QED Weighted: 0.73

Np Likeness Score: -2.72

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