ID: ALA3356148

Max Phase: Preclinical

Molecular Formula: C19H26F3N3O3

Molecular Weight: 287.41

Molecule Type: Small molecule

Representations

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

Standard InChI:  InChI=1S/C17H25N3O.C2HF3O2/c1-21-3-2-12-5-17(12)13-4-16(9-19-6-13)20-10-14-7-18-8-15(14)11-20;3-2(4,5)1(6)7/h4,6,9,12,14-15,17-18H,2-3,5,7-8,10-11H2,1H3;(H,6,7)/t12-,14-,15+,17-;/m0./s1

Standard InChI Key:  CDZHPTFDWGBHGA-YIVBMFOKSA-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: 287.41

Molecular Weight (Monoisotopic): 287.1998

AlogP: 1.88

#Rotatable Bonds: 5

Polar Surface Area: 37.39

Molecular Species: BASE

HBA: 4

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 4

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 11.12

CX LogP: 0.77

CX LogD: -2.36

Aromatic Rings: 1

Heavy Atoms: 21

QED Weighted: 0.90

Np Likeness Score: 0.02

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