1-[3-methoxyspiro[3,4-dihydro-1H-isochromene-1,4'-(hexahydropyridine)]-1-yl]-3-phenylpropane

ID: ALA138458

Chembl Id: CHEMBL138458

PubChem CID: 10915140

Max Phase: Preclinical

Molecular Formula: C23H29NO2

Molecular Weight: 351.49

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COC1Cc2ccccc2C2(CCN(CCCc3ccccc3)CC2)O1

Standard InChI:  InChI=1S/C23H29NO2/c1-25-22-18-20-11-5-6-12-21(20)23(26-22)13-16-24(17-14-23)15-7-10-19-8-3-2-4-9-19/h2-6,8-9,11-12,22H,7,10,13-18H2,1H3

Standard InChI Key:  IJKYJDDNDXAREJ-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA138458

   3-Methoxy-1'-(3-phenylpropyl)spiro[3,4-dihydroisochromene-1,4'-piperidine]

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

Calculated Properties

Molecular Weight: 351.49

Molecular Weight (Monoisotopic): 351.2198

AlogP: 4.16

#Rotatable Bonds: 5

Polar Surface Area: 21.70

Molecular Species: BASE

HBA: 3

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 3

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 9.44

CX LogP: 4.35

CX LogD: 2.32

Aromatic Rings: 2

Heavy Atoms: 26

QED Weighted: 0.81

Np Likeness Score: 0.24

References

1. Maier CA, Wünsch B..  (2002)  Novel spiropiperidines as highly potent and subtype selective sigma-receptor ligands. Part 1.,  45  (2): [PMID:11784148] [10.1021/jm010992z]

Source

Source(1):

• Scientific Literature