ID: ALA3356151

Max Phase: Preclinical

Molecular Formula: C18H23F4N3O2

Molecular Weight: 275.37

Molecule Type: Small molecule

Representations

Canonical SMILES:  FCC[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/C16H22FN3.C2HF3O2/c17-2-1-11-4-16(11)12-3-15(8-19-5-12)20-9-13-6-18-7-14(13)10-20;3-2(4,5)1(6)7/h3,5,8,11,13-14,16,18H,1-2,4,6-7,9-10H2;(H,6,7)/t11-,13-,14+,16-;/m0./s1

Standard InChI Key:  RKEIEMMDGAEBGE-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: 275.37

Molecular Weight (Monoisotopic): 275.1798

AlogP: 2.20

#Rotatable Bonds: 4

Polar Surface Area: 28.16

Molecular Species: BASE

HBA: 3

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 3

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 11.12

CX LogP: 1.02

CX LogD: -2.11

Aromatic Rings: 1

Heavy Atoms: 20

QED Weighted: 0.91

Np Likeness Score: -0.23

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