ID: ALA148524

Max Phase: Preclinical

Molecular Formula: C14H16FN3O

Molecular Weight: 261.30

Molecule Type: Small molecule

Representations

Canonical SMILES:  O=C(Cc1ccc(F)cc1)NCCCn1ccnc1

Standard InChI:  InChI=1S/C14H16FN3O/c15-13-4-2-12(3-5-13)10-14(19)17-6-1-8-18-9-7-16-11-18/h2-5,7,9,11H,1,6,8,10H2,(H,17,19)

Standard InChI Key:  UVZJXKVJEFBKFY-UHFFFAOYSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 261.30

Molecular Weight (Monoisotopic): 261.1277

AlogP: 1.77

#Rotatable Bonds: 6

Polar Surface Area: 46.92

Molecular Species: NEUTRAL

HBA: 3

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 4

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 6.79

CX LogP: 1.14

CX LogD: 1.07

Aromatic Rings: 2

Heavy Atoms: 19

QED Weighted: 0.81

Np Likeness Score: -2.03

References

1. Wright WB, Press JB, Chan PS, Marsico JW, Haug MF, Lucas J, Tauber J, Tomcufcik AS..  (1986)  Thromboxane synthetase inhibitors and antihypertensive agents. 1. N-[(1H-imidazol-1-yl)alkyl]aryl amides and N-[(1H-1,2,4-triazol-1-yl)alkyl]aryl amides.,  29  (4): [PMID:3959030] [10.1021/jm00154a017]

2. Geldenhuys WJ, Caporoso J, Leeper TC, Lee YK, Lin L, Darvesh AS, Sadana P..  (2017)  Structure-activity and in vivo evaluation of a novel lipoprotein lipase (LPL) activator.,  27  (2): [PMID:27913180] [10.1016/j.bmcl.2016.11.053]

Source

Source(1):

• Scientific Literature