ID: ALA5198067

Max Phase: Preclinical

Molecular Formula: C18H31FN4O

Molecular Weight: 338.47

Representations

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

Standard InChI:  InChI=1S/C18H31FN4O/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,(H3,20,21,22,23,24)

Standard InChI Key:  NAAGYSIXSICQHU-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: 338.47

Molecular Weight (Monoisotopic): 338.2482

AlogP: 4.84

#Rotatable Bonds: 13

Polar Surface Area: 80.90

Molecular Species: NEUTRAL

HBA: 4

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 10.92

CX Basic pKa: 3.92

CX LogP: 5.86

CX LogD: 5.86

Aromatic Rings: 1

Heavy Atoms: 24

QED Weighted: 0.40

Np Likeness Score: -0.55

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