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(R)-Verapamil

AlkaPlorer ID: AK018758

Synonym: None

IUPAC Name: (2R)-2-(3,4-dimethoxyphenyl)-5-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]-2-propan-2-ylpentanenitrile

Structure

SMILES: COC1=CC=C(CCN(C)CCC[C@](C#N)(C2=CC=C(OC)C(OC)=C2)C(C)C)C=C1OC

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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/t27-/m1/s1

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InChIKey: SGTNSNPWRIOYBX-HHHXNRCGSA-N

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Reference

PubChem CID: 65808

CAS: 38321-02-7

NPASS: NPC167944

Source

Species Genus Family Order Class Phylum Kingdom Domain
Piper nigrum Piper Piperaceae Piperales Magnoliopsida Streptophyta Viridiplantae Eukaryota

Properties Information

Molecule Weight: 454.6110000000002

TPSA？: 63.95

MolLogP？: 5.093080000000005

Number of H-Donors: 0

Number of H-Acceptors: 6

RingCount: 2

Activities Information

Organism Target Name Standard Type Standard Value Standard Units doi
Homo sapiens Beta-glucocerebrosidase Potency 28183.8 nM None
Homo sapiens Cytochrome P450 3A4 Ki 5100.0 nM 10.2174/138920005774330639
Homo sapiens Cytochrome P450 3A4 Ki 6460.0 nM 10.2174/138920005774330639
Homo sapiens Cytochrome P450 3A4 Kinact 0.08 min-1 10.2174/138920005774330639
Homo sapiens Cytochrome P450 3A4 Kinact 0.39 min-1 10.2174/138920005774330639
Homo sapiens Huntingtin Potency 35481.3 nM None
Homo sapiens Lysosomal alpha-glucosidase Potency 50118.7 nM None
Homo sapiens Microtubule-associated protein tau Potency 8912.5 nM None
Homo sapiens Multidrug resistance-associated protein 1 Activity nan None 10.1074/jbc.m703964200
Homo sapiens Multidrug resistance-associated protein 1 Kd 35.0 nM 10.1074/jbc.m703964200
Homo sapiens P-glycoprotein 1 Activity 32.0 % 10.1021/np0703996
Homo sapiens P-glycoprotein 1 Activity 80.0 % 10.1021/np0703996
Homo sapiens P-glycoprotein 1 FI 36.07 None 10.1021/acsmedchemlett.9b00642
Homo sapiens P-glycoprotein 1 IC50 2370.0 nM 10.1021/jm020941h
Homo sapiens P-glycoprotein 1 IC50 2580.0 nM 10.1097/00001813-200302000-00012
Homo sapiens P-glycoprotein 1 IC50 5520.0 nM 10.1097/00001813-200302000-00012
Homo sapiens P-glycoprotein 1 Ki 1600.0 nM 10.1021/jm020941h
Homo sapiens P-glycoprotein 1 Ratio 2.13 None 10.1021/acsmedchemlett.9b00642
Homo sapiens P-glycoprotein 1 Ratio 26.9 None 10.1021/acsmedchemlett.9b00642
Homo sapiens Prelamin-A/C Potency 11220.2 nM None
Mesocricetus auratus BHK-21 Activity nan None 10.1074/jbc.m703964200
None ADMET permeability 5.56 10'-4 cm/s 10.1021/jm901846t
None ADMET Ratio 0.687 None 10.1124/dmd.110.035642
None Unchecked Potency 10000.0 nM None
None Unchecked Potency 18356.4 nM None

Metabolism Information