ID: ALA3356152

Max Phase: Preclinical

Molecular Formula: C20H28F3N3O3

Molecular Weight: 301.43

Molecule Type: Small molecule

Representations

Canonical SMILES:  CCOCC[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/C18H27N3O.C2HF3O2/c1-2-22-4-3-13-6-18(13)14-5-17(10-20-7-14)21-11-15-8-19-9-16(15)12-21;3-2(4,5)1(6)7/h5,7,10,13,15-16,18-19H,2-4,6,8-9,11-12H2,1H3;(H,6,7)/t13-,15-,16+,18-;/m0./s1

Standard InChI Key:  JNLSCODRHBNQPH-QHIYURPZSA-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: 301.43

Molecular Weight (Monoisotopic): 301.2154

AlogP: 2.27

#Rotatable Bonds: 6

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: 1.13

CX LogD: -2.00

Aromatic Rings: 1

Heavy Atoms: 22

QED Weighted: 0.82

Np Likeness Score: -0.11

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