ID: ALA3356150

Max Phase: Preclinical

Molecular Formula: C18H24F3N3O3

Molecular Weight: 273.38

Molecule Type: Small molecule

Representations

Canonical SMILES:  O=C(O)C(F)(F)F.OCC[C@H]1C[C@@H]1c1cncc(N2C[C@H]3CNC[C@H]3C2)c1

Standard InChI:  InChI=1S/C16H23N3O.C2HF3O2/c20-2-1-11-4-16(11)12-3-15(8-18-5-12)19-9-13-6-17-7-14(13)10-19;3-2(4,5)1(6)7/h3,5,8,11,13-14,16-17,20H,1-2,4,6-7,9-10H2;(H,6,7)/t11-,13-,14+,16-;/m0./s1

Standard InChI Key:  ZHCHJKGZEZDUKA-FUUIRLHUSA-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: 273.38

Molecular Weight (Monoisotopic): 273.1841

AlogP: 1.22

#Rotatable Bonds: 4

Polar Surface Area: 48.39

Molecular Species: BASE

HBA: 4

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 4

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 11.12

CX LogP: 0.13

CX LogD: -3.00

Aromatic Rings: 1

Heavy Atoms: 20

QED Weighted: 0.87

Np Likeness Score: 0.29

References

1. Onajole OK, Eaton JB, Lukas RJ, Brunner D, Thiede L, Caldarone BJ, Kozikowski AP..  (2014)  Enantiopure Cyclopropane-Bearing Pyridyldiazabicyclo[3.3.0]octanes as Selective α4β2-nAChR Ligands.,  5  (11): [PMID:25408831] [10.1021/ml500129k]

Source

Source(1):

• Scientific Literature