ID: ALA5198035

Max Phase: Preclinical

Molecular Formula: C18H29F2N3O

Molecular Weight: 341.45

Representations

Canonical SMILES:  CCCCCCCCCCCCCC(=O)Nc1nc(F)cc(F)n1

Standard InChI:  InChI=1S/C18H29F2N3O/c1-2-3-4-5-6-7-8-9-10-11-12-13-17(24)23-18-21-15(19)14-16(20)22-18/h14H,2-13H2,1H3,(H,21,22,23,24)

Standard InChI Key:  PZQMZHMAVHIVAR-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: 341.45

Molecular Weight (Monoisotopic): 341.2279

AlogP: 5.39

#Rotatable Bonds: 13

Polar Surface Area: 54.88

Molecular Species: NEUTRAL

HBA: 3

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 4

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 10.85

CX Basic pKa:

CX LogP: 6.63

CX LogD: 6.63

Aromatic Rings: 1

Heavy Atoms: 24

QED Weighted: 0.39

Np Likeness Score: -0.61

References

1. Jia XM, Cheng C, Liu T, Zhao YL, Guo B, Tang L, Yang YY..  (2022)  Synthesis and antibiofilm evaluation of N-acyl-2-aminopyrimidine derivatives against Acinetobacter baumannii.,  76  [PMID:36442439] [10.1016/j.bmc.2022.117095]

Source

Source(1):

• Scientific Literature