UCSF

ZINC00591993

Substance Information

In ZINC since Heavy atoms Benign functionality
July 24th, 2004 28 No

CAS Number: 63675-72-9

Other Names:

(+-)-Isobutyl methyl 1,4-dihydro-2,6-dimethyl-4-(o-nitrophenyl)-3,5-pyridinedicarboxylate

(+-)-Isobutyl methyl 1,4-dihydro-2,6-dimethyl-4-(o-nitrophenyl)-3,5-pyridinedicarboxylate; 3,5-Pyridinedicarboxylic acid, 1,4-dihydro-2,6-dimethyl-4-(2-nitrophenyl)-, methyl 2-methylpropyl ester; 3,5-Pyridinedicarboxylic acid, 1,4-dihydro-2,6-dimethyl-4-(

dipine

pin(e)

2,6-Dimethyl-4-(2-nitro-phenyl)-1,4-dihydro-pyridine-3,5-dicarboxylic acid 3-isobutyl ester 5-methyl ester

3,5-Pyridinedicarboxylic acid, 1,4-dihydro-2,6-dimethyl-4-(2-nitrophenyl)-, methyl 2-methylpropyl ester

3,5-Pyridinedicarboxylic acid, 1,4-dihydro-2,6-dimethyl-4-(2-nitrophenyl)-, methyl 2-methylpropyl ester, (+-)-

3-methyl 5-(2-methylpropyl) 2,6-dimethyl-4-(2-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate

3-O-methyl 5-O-(2-methylpropyl) 2,6-dimethyl-4-(2-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate

63675-72-9

63675-72-9; C07699; Nisoldipine

63675-72-9; D00618; Nisoldipine (JAN/USAN/INN); Sular (TN)

AC-987

AC1L1IAY

BAN

Bay k 5552

BAY-K-5552

Baymycard

BIDD:GT0684

Bio-0177

BRN 0454188

C07699

C20H24N2O6

CHEBI:161014

CHEMBL1726

CHEMBL441428

CID4499

CPD000466370

CPD000466370; NISOLDIPINE

CPD000466370; NISOLDIPINE; SAM001246719

D00618

D015737

DAP000595

DB00401

EINECS 264-407-7

FDA

FT-0082489

HMS2051O18

HMS2089K20

HMS2093F15

INN

Isobutyl 1,4-dihydro-5-methoxycarbonyl-2,6-dimethyl-4-(2-nitrophenyl)-3-pyridincarboxylat

JAN

LS-131295

methyl 2-methylpropyl 2,6-dimethyl-4-(2-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate

MFCD00478055

MLS000759498

MLS001424102

MLS002153943

MolPort-003-666-664

NCGC00164633-01

Nisocor

Nisoldipin

Nisoldipin;Nisoldipino [INN-Spanish];Nisoldipinum [INN-Latin]

Nisoldipine (BAN

Nisoldipine (FDA

Nisoldipine (JAN/USAN/INN)

Nisoldipine [USAN:BAN:INN:JAN]

Nisoldipino

Nisoldipino [INN-Spanish]

Nisoldipinum

Nisoldipinum [INN-Latin]

Nisoldipinum [INN-Latin];Nisoldipino [INN-Spanish];Nisoldipin

QA-7818

SAM001246719

SMR000466370

STK631543

Sular

Sular (TN)

Syscor

UNII-4I8HAB65SZ

USAN)

Zadipina

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) 4.19 11.49 -19.56 1 8 0 110 388.42 8

Vendor Notes

Note Type Comments Provided By
biological_use Coronary vasodilator ZereneX Building Blocks
ALOGPS_SOLUBILITY 5.77e-03 g/l DrugBank-approved
purity 9.500000000000000e+001 Enamine Building Blocks Enamine Building Blocks
Purity 99% APIChem
Indications antihypertensive KeyOrganics Bioactives
biological_use Antihypertensive agent IBScreen Bioactives
mechanism By deforming the channel, inhibiting ion-control gating mechanisms, and/or interfering with the release of calcium from the sarcoplasmic reticulum IBScreen Bioactives
Target Calcium Channel Selleck Chemicals
mechanism Calcium channel antagonist IBScreen Bioactives IBScreen Bioactives
mechanism causing dilation of the coronary and systemic arteries, increased oxygen delivery to the myocardial tissue, IBScreen Bioactives
biological_use Coronary vasodilator IBScreen Bioactives IBScreen Bioactives
mechanism decreased total peripheral resistance, decreased systemic blood pressure, and decreased afterload IBScreen Bioactives
mechanism inhibits the influx of extracellular calcium across the myocardial and vascular smooth muscle cell membranes. IBScreen Bioactives
PUBCHEM_SUBSTANCE_COMMENT NCC_SAMPLE_SUPPLIER : Sequoia Research Products Ltd.; NCC_SUPPLIER_STRUCTURE_ID : SRP03410n NIH Clinical Collection via PubChem
Target Others Selleck Chemicals
PUBCHEM_SUBSTANCE_COMMENT SAMPLE_SUPPLIER: Sequoia Research Products Ltd.; SUPPLIER_STRUCTURE_ID: SRP03410n NIH Clinical Collection via PubChem
mechanism The decrease in intracellular calcium inhibits the contractile processes of the myocardial smooth muscle cells, IBScreen Bioactives
Therapy vasodilator (coronary) SMDC Iconix

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
CAC1C-1-E Voltage-gated L-type Calcium Channel Alpha-1C Subunit (cluster #1 Of 1), Eukaryotic Eukaryotes 0 0.00 Binding ≤ 10μM
CAC1D-1-E Voltage-gated L-type Calcium Channel Alpha-1D Subunit (cluster #1 Of 2), Eukaryotic Eukaryotes 0 0.00 Binding ≤ 10μM
CAC1F-1-E Voltage-gated L-type Calcium Channel Alpha-1F Subunit (cluster #1 Of 1), Eukaryotic Eukaryotes 0 0.00 Binding ≤ 10μM
CAC1S-1-E Voltage-gated L-type Calcium Channel Alpha-1S Subunit (cluster #1 Of 1), Eukaryotic Eukaryotes 0 0.00 Binding ≤ 10μM
Z50512-1-O Cavia Porcellus (cluster #1 Of 7), Other Other 0 0.00 Functional ≤ 10μM
Z50597-1-O Rattus Norvegicus (cluster #1 Of 1), Other Other 18 0.39 ADME/T ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
CAC1C_HUMAN Q13936 Voltage-gated L-type Calcium Channel Alpha-1C Subunit, Human 0.1 0.50 Binding ≤ 1μM
CAC1D_HUMAN Q01668 Voltage-gated L-type Calcium Channel Alpha-1D Subunit, Human 0.1 0.50 Binding ≤ 1μM
CAC1F_HUMAN O60840 Voltage-gated L-type Calcium Channel Alpha-1F Subunit, Human 0.1 0.50 Binding ≤ 1μM
CAC1S_HUMAN Q13698 Voltage-gated L-type Calcium Channel Alpha-1S Subunit, Human 0.1 0.50 Binding ≤ 1μM
CAC1C_HUMAN Q13936 Voltage-gated L-type Calcium Channel Alpha-1C Subunit, Human 0.1 0.50 Binding ≤ 10μM
CAC1D_HUMAN Q01668 Voltage-gated L-type Calcium Channel Alpha-1D Subunit, Human 0.1 0.50 Binding ≤ 10μM
CAC1F_HUMAN O60840 Voltage-gated L-type Calcium Channel Alpha-1F Subunit, Human 0.1 0.50 Binding ≤ 10μM
CAC1S_HUMAN Q13698 Voltage-gated L-type Calcium Channel Alpha-1S Subunit, Human 0.1 0.50 Binding ≤ 10μM
Z50512 Z50512 Cavia Porcellus 0.22 0.48 Functional ≤ 10μM
Z50597 Z50597 Rattus Norvegicus 18 0.39 ADME/T ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
Adrenaline,noradrenaline inhibits insulin secretion
NCAM1 interactions
Regulation of insulin secretion

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