ID: ALA3356149

Max Phase: Preclinical

Molecular Formula: C18H27N3O

Molecular Weight: 301.43

Molecule Type: Small molecule

Representations

Canonical SMILES:  COCC[C@H]1C[C@@H]1c1cncc(N2C[C@H]3CN(C)C[C@H]3C2)c1

Standard InChI:  InChI=1S/C18H27N3O/c1-20-9-15-11-21(12-16(15)10-20)17-5-14(7-19-8-17)18-6-13(18)3-4-22-2/h5,7-8,13,15-16,18H,3-4,6,9-12H2,1-2H3/t13-,15-,16+,18-/m0/s1

Standard InChI Key:  NYGXGWNSUDZHOQ-SCNOPHJPSA-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: 2.22

#Rotatable Bonds: 5

Polar Surface Area: 28.60

Molecular Species: BASE

HBA: 4

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 4

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 9.38

CX LogP: 1.16

CX LogD: -0.82

Aromatic Rings: 1

Heavy Atoms: 22

QED Weighted: 0.83

Np Likeness Score: 0.05

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