1-{4-[1-(4-Iodophenyl)-1H-indol-3-yl]butyl}-4-phenylpiperidine-4-carbonitrile

ID: ALA3740736

Chembl Id: CHEMBL3740736

PubChem CID: 127039469

Max Phase: Preclinical

Molecular Formula: C30H30IN3

Molecular Weight: 559.50

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  N#CC1(c2ccccc2)CCN(CCCCc2cn(-c3ccc(I)cc3)c3ccccc23)CC1

Standard InChI:  InChI=1S/C30H30IN3/c31-26-13-15-27(16-14-26)34-22-24(28-11-4-5-12-29(28)34)8-6-7-19-33-20-17-30(23-32,18-21-33)25-9-2-1-3-10-25/h1-5,9-16,22H,6-8,17-21H2

Standard InChI Key:  SVNFPSOBMJPQLT-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA3740736

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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: 559.50

Molecular Weight (Monoisotopic): 559.1484

AlogP: 7.12

#Rotatable Bonds: 7

Polar Surface Area: 31.96

Molecular Species: BASE

HBA: 3

HBD: 0

#RO5 Violations: 2

HBA (Lipinski): 3

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 2

CX Acidic pKa:

CX Basic pKa: 8.82

CX LogP: 7.82

CX LogD: 6.39

Aromatic Rings: 4

Heavy Atoms: 34

QED Weighted: 0.18

Np Likeness Score: -0.97

References

1. Xie F, Kniess T, Neuber C, Deuther-Conrad W, Mamat C, Lieberman BP, Liu B, Mach RH, Brust P, Steinbach J, Pietzsch J, Jia H.  (2015)  Novel indole-based sigma-2 receptor ligands: synthesis, structureaffinity relationship and antiproliferative activity,  6  (6): [10.1039/C5MD00079C]

Source

Source(1):

• Scientific Literature