UCSF

ZINC03936683

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
October 20th, 2005 27 No

Popular Name: Solifenacin succinate Solifenacin succinate

Find On: PubMed — Wikipedia — Google

CAS Numbers: 180272-14-4 , 180468-39-7 , 242478-37-1 , 242478-38-2 , [242478-37-1] , [242478-38-2]

Other Names:

((8R)-1-Azabicyclo(2.2.2) octan-8-yl) (1S)-1-phenyl-3,4-dihydro-1h-isoquinoline-2-carboxylate

1-azabicyclo[2.2.2]oct-8-yl (1S)-1-phenyl-3,4-dihydro-1H-isoquinoline-2-carboxylate

1-azabicyclo[2.2.2]octan-3-yl (1S)-1-phenyl-3,4-dihydro-1H-isoquinoline-2-carboxylate

2(1H)-Isoquinolinecarboxylic acid, 3,4-dihydro-1-phenyl-, (3R)-1-azabicyclo(2.2.2)oct-3-yl ester, (1S)-, butanedioate (1:1)

2(1H)-Isoquinolinecarboxylic acid, 3,4-dihydro-1-phenyl-, (3R)-1-azabicyclo(2.2.2)oct-3-yl ester, (1S)-, butanedioate (1:1); Butanedioic acid, cmpd. with (1S)-(3R)-1-azabicyclo(2.2.2)oct-3-yl 3,4-dihydro-1-phenyl-2(1H)-isoquinolinecarboxylate (1:1); Butan

2(1H)-Isoquinolinecarboxylic acid, 3,4-dihydro-1-phenyl-,1-azabicyclo(2.2.2)oct-3-yl ester, (R-(R*,S*))-

242478-37-1

242478-37-1; D08522; Solifenacin (INN)

242478-38-2

242478-38-2; D01269; Solifenacin succinate (JAN/USAN/INN); Vesicare (TN)

AC1L4BM3

AC1L50Q6

AC1L9FFR

AC1Q5VRD

AR-1L5425

butanedioic acid

Butanedioic acid, cmpd. with (1S)-(3R)-1-azabicyclo(2.2.2)oct-3-yl 3,4-dihydro-1-phenyl-2(1H)-isoquinolinecarboxylate (1:1)

Butanedioic acid, compd with (1S)-(3R)-1-azabicyclo(2.2.2)oct-3-yl 3,4-dihydro-1-phenyl-2(1H)-isoquinolinecarboxylate (1:1)

CHEMBL1200803

CHEMBL1734

CID154059

CID216457

CID443938

D08522

DAP001129

DB01591

INN

LS-183550

MFCD09752171

MFCD09763713

MFCD18910847

MolPort-003-850-268

N/A

NCGC00168778-01

Quinuclidin-3'-yl-1-phenyl-1,2,3,4-tetrahydroisoquinoline-2-carboxylatemonosuccinate

Solifenacin

Solifenacin (INN)

Solifenacin (INN); Solifenacin Succinate (FDA

Solifenacin Succinate

Solifenacin succinate [USAN]

Solifenacin [INN:BAN]

Solifenacin, Solifenacin Succinate

SolifenacinHydrochloride

Solifenacinsuccinate

UNII-A8910SQJ1U

UNII-KKA5DLD701

USAN)

Vesicare

Vesicare OD

Vesikur

YM 905

YM-53705

YM-67905

YM-67905; YM-905

YM-905

[(3R)-1-azabicyclo[2.2.2]octan-3-yl] (1S)-1-phenyl-3,4-dihydro-1H-isoquinoline-2-carboxylate

Download: MOL2 SDF SMILES Flexibase

Annotations

Vendors

Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 4.01 12.7 -38.95 1 4 1 34 363.481 3 ↓
Hi High (pH 8-9.5) -0.51 8 -24.7 2 4 1 49 377.489 4 ↓

Vendor Notes

Note Type Comments Provided By
Target AChR Selleck Chemicals
Indications overactive bladder KeyOrganics Bioactives

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
ACM1-3-E Muscarinic Acetylcholine Receptor M1 (cluster #3 Of 5), Eukaryotic Eukaryotes 1 0.47 Binding ≤ 10μM
ACM1-3-E Muscarinic Acetylcholine Receptor M1 (cluster #3 Of 5), Eukaryotic Eukaryotes 64 0.37 Binding ≤ 10μM
ACM2-4-E Muscarinic Acetylcholine Receptor M2 (cluster #4 Of 6), Eukaryotic Eukaryotes 28 0.39 Binding ≤ 10μM
ACM2-4-E Muscarinic Acetylcholine Receptor M2 (cluster #4 Of 6), Eukaryotic Eukaryotes 120 0.36 Binding ≤ 10μM
ACM3-1-E Muscarinic Acetylcholine Receptor M3 (cluster #1 Of 5), Eukaryotic Eukaryotes 5 0.43 Binding ≤ 10μM
ACM3-1-E Muscarinic Acetylcholine Receptor M3 (cluster #1 Of 5), Eukaryotic Eukaryotes 131 0.36 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
ACM1_HUMAN P11229 Muscarinic Acetylcholine Receptor M1, Human 63.5 0.37 Binding ≤ 1μM
ACM1_RAT P08482 Muscarinic Acetylcholine Receptor M1, Rat 10 0.41 Binding ≤ 1μM
ACM2_HUMAN P08172 Muscarinic Acetylcholine Receptor M2, Human 573.7 0.32 Binding ≤ 1μM
ACM2_RAT P10980 Muscarinic Acetylcholine Receptor M2, Rat 120 0.36 Binding ≤ 1μM
ACM3_HUMAN P20309 Muscarinic Acetylcholine Receptor M3, Human 130.8 0.36 Binding ≤ 1μM
ACM3_RAT P08483 Muscarinic Acetylcholine Receptor M3, Rat 10 0.41 Binding ≤ 1μM
ACM1_HUMAN P11229 Muscarinic Acetylcholine Receptor M1, Human 63.5 0.37 Binding ≤ 10μM
ACM1_RAT P08482 Muscarinic Acetylcholine Receptor M1, Rat 10 0.41 Binding ≤ 10μM
ACM2_RAT P10980 Muscarinic Acetylcholine Receptor M2, Rat 120 0.36 Binding ≤ 10μM
ACM2_HUMAN P08172 Muscarinic Acetylcholine Receptor M2, Human 573.7 0.32 Binding ≤ 10μM
ACM3_HUMAN P20309 Muscarinic Acetylcholine Receptor M3, Human 130.8 0.36 Binding ≤ 10μM
ACM3_RAT P08483 Muscarinic Acetylcholine Receptor M3, Rat 10 0.41 Binding ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
Acetylcholine regulates insulin secretion
G alpha (i) signalling events
G alpha (q) signalling events
Muscarinic acetylcholine receptors

Analogs ( Draw Identity 99% 90% 80% 70% )