ID: ALA3251464

Max Phase: Preclinical

Molecular Formula: C18H26ClNO

Molecular Weight: 271.40

Molecule Type: Small molecule

Representations

Canonical SMILES:  CC1N(CC2CC2)C2CCCC1(c1cccc(O)c1)C2.Cl

Standard InChI:  InChI=1S/C18H25NO.ClH/c1-13-18(15-4-2-6-17(20)10-15)9-3-5-16(11-18)19(13)12-14-7-8-14;/h2,4,6,10,13-14,16,20H,3,5,7-9,11-12H2,1H3;1H

Standard InChI Key:  BLOXCOPNFWBEPK-UHFFFAOYSA-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: 271.40

Molecular Weight (Monoisotopic): 271.1936

AlogP: 3.69

#Rotatable Bonds: 3

Polar Surface Area: 23.47

Molecular Species: BASE

HBA: 2

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 2

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 9.74

CX Basic pKa: 10.48

CX LogP: 3.13

CX LogD: 1.14

Aromatic Rings: 1

Heavy Atoms: 20

QED Weighted: 0.91

Np Likeness Score: 0.64

References

1. Takeda M, Inoue H, Noguchi K, Honma Y, Kawamori M..  (1977)  Azabicycloalkanes as analgetics. 3. Structure-activity relationships of 1-phenyl-6-azabicyclo[3.2.1]octanes and absolute stereochemistry of (+)-1-(3-hydroxyphenyl)-6-methyl-6-azabicyclo[3.2.1]octane and its 7-endo-methyl derivative.,  20  (2): [PMID:401892] [10.1021/jm00212a007]

Source

Source(1):

• Scientific Literature