[11C]-Verapamil

ID: ALA483787

Cas Number: 182250-74-4

PubChem CID: 5312288

Max Phase: Preclinical

Molecular Formula: C27H38N2O4

Molecular Weight: 454.61

Molecule Type: Small molecule

Names and Identifiers

Synonyms: [11C]-Verapamil | [11C]-Verapamil|[11C]Verapamil|[11C]VER|CHEMBL483787|DTXSID301107868|182250-74-4|2-(3,4-dimethoxyphenyl)-5-[2-(3,4-dimethoxyphenyl)ethyl-[11C]methyl-amino]-2-propan-2-yl-pentanenitrile|alpha-[3-[[2-(3,4-Dimethoxyphenyl)ethyl]methyl-11C-amino]propyl]-3,4-dimethoxy-alpha-(1-methylethyl)benzeneacetonitrile

Canonical SMILES:  COc1ccc(CCN([11CH3])CCCC(C#N)(c2ccc(OC)c(OC)c2)C(C)C)cc1OC

Standard InChI:  InChI=1S/C27H38N2O4/c1-20(2)27(19-28,22-10-12-24(31-5)26(18-22)33-7)14-8-15-29(3)16-13-21-9-11-23(30-4)25(17-21)32-6/h9-12,17-18,20H,8,13-16H2,1-7H3/i3-1

Standard InChI Key:  SGTNSNPWRIOYBX-KTXUZGJCSA-N

Molfile:  

     RDKit          2D

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M  ISO  1  32  11
M  END

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: 454.61

Molecular Weight (Monoisotopic): 454.2832

AlogP: 5.09

#Rotatable Bonds: 13

Polar Surface Area: 63.95

Molecular Species: BASE

HBA: 6

HBD: ┄

#RO5 Violations: 1

HBA (Lipinski): 6

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: 9.68

CX LogP: 5.04

CX LogD: 2.79

Aromatic Rings: 2

Heavy Atoms: 33

QED Weighted: 0.42

Np Likeness Score: -0.07

References

1. van Waarde A, Ramakrishnan NK, Rybczynska AA, Elsinga PH, Berardi F, de Jong JR, Kwizera C, Perrone R, Cantore M, Sijbesma JW, Dierckx RA, Colabufo NA..  (2009)  Synthesis and preclinical evaluation of novel PET probes for P-glycoprotein function and expression.,  52  (14): [PMID:19530699] [10.1021/jm900485a]

Source

Source(1):

• Scientific Literature