ID: ALA377785

Max Phase: Preclinical

Molecular Formula: C17H21N

Molecular Weight: 239.36

Molecule Type: Small molecule

Representations

Canonical SMILES:  C=C1CN2C3CCC2C1C(c1ccc(C)cc1)C3

Standard InChI:  InChI=1S/C17H21N/c1-11-3-5-13(6-4-11)15-9-14-7-8-16-17(15)12(2)10-18(14)16/h3-6,14-17H,2,7-10H2,1H3

Standard InChI Key:  BMNNHOAPHMYHIH-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: 239.36

Molecular Weight (Monoisotopic): 239.1674

AlogP: 3.50

#Rotatable Bonds: 1

Polar Surface Area: 3.24

Molecular Species: BASE

HBA: 1

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 1

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 9.76

CX LogP: 3.49

CX LogD: 1.16

Aromatic Rings: 1

Heavy Atoms: 18

QED Weighted: 0.68

Np Likeness Score: 0.68

References

1. Zeng F, Jarkas N, Owens MJ, Kilts CD, Nemeroff CB, Goodman MM..  (2006)  Synthesis and monoamine transporter affinity of front bridged tricyclic 3beta-(4'-halo or 4'-methyl)phenyltropanes bearing methylene or carbomethoxymethylene on the bridge to the 2beta-position.,  16  (17): [PMID:16784855] [10.1016/j.bmcl.2006.05.098]

Source

Source(1):

• Scientific Literature