UCSF

ZINC19632713

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
November 5th, 2008 30 No

Popular Name: Nimodipine Nimodipine

Find On: PubMed — Wikipedia — Google

CAS Number: 66085-59-4

Other Names:

dipine

nitrophenyl)-3,5-pyridinedicarboxylic acid 2-methoxyethyl-1-methylethyl Ester

pin(e)

1,4-Dihydro-2,6-dimethyl-4-(3&prime

1,4-Dihydro-2,6-dimethyl-4-(3-nitrophenyl)-

1,4-Dihydro-2,6-dimethyl-4-(3-nitrophenyl)-3,5-pyridinedicarboxylic acid

1,4-Dihydro-2,6-dimethyl-4-(3-nitrophenyl)-3,5-pyridinedicarboxylic acid 2-methoxyethyl 1-methylethyl ester

1-methylethyl 2-(methyloxy)ethyl 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate

2,6-dimethyl-4-(3'-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylic acid 3-beta-methoxyethyl ester 5-isopropyl ester; BAY e 9736; Nimodipine; isopropyl 2-methoxyethyl 1,4-dihydro-2,6-dimethyl-4-(3-nitrophenyl)-3,5-pyridinedicarboxylate; isopropyl 2-metho

2,6-Dimethyl-4-(3-nitro-phenyl)-1,4-dihydro-pyridine-3,5-dicarboxylic acid 3-isopropyl ester 5-(2-methoxy-ethyl) ester

2-methoxyethyl propan-2-yl 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate

2-Methoxyethyl-1-methylethyl ester

3,5-pyridinecarboxylic acid 2-methoxyethyl 1-methylethyl ester

3,5-pyridinedicarboxylic acid, 1,4-dihydro-2,6-dimethyl-4-(3-nitrophenyl), 2-methoxyethyl 1-methylethyl ester

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

3,5-Pyridinedicarboxylic acid, 1,4-dihydro-2,6-dimethyl-4-(3-nitrophenyl)-, 2-methoxyethyl 1-methylethyl ester; 3,5-Pyridinedicarboxylic acid, 1,4-dihydro-2,6-dimethyl-4-(3-nitrophenyl)-,2-methoxyethyl 1-methylethyl ester; 3,5-pyridinedicarboxylic acid, 1

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

3-(2-methoxyethyl) 5-propan-2-yl 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate

3-O-(2-methoxyethyl) 5-O-propan-2-yl 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate

4-[4-(4-chlorophenyl)-4-hydroxy-1-piperidyl]-N,N-dimethyl-2,2-diphenyl-butanamide

66085-59-4

66085-59-4; C07267; Nimodipine

66085-59-4; D00438; Nimodipine (USAN/INN); Nimotop (TN)

AB00513963

AC-11694

AC1L1IAS

AC1Q4G7S

Admon

Almirall Brand of Nimodipine

Alpharma Brand of Nimodipine

Andromaco Brand of Nimodipine

BAN

BAY e 9736

Bay-E 9736

BAY-E-9736

Bayer Brand of Nimodipine

Bayvit Brand of Nimodipine

Bio-0178

Bio1_000118

Bio1_000607

Bio1_001096

Bio2_000117

Bio2_000597

BPBio1_000876

Brainal

BRD-A58048407-001-06-3

BRN 0459792

BSPBio_000796

BSPBio_001397

BSPBio_002412

C07267

C21H26N2O7

Calnit

Cantabria Brand of Nimodipine

CBiol_001832

CHEBI:160965

CHEBI:465248

CHEMBL1428

CHEMBL40792

CID4497

CPD000058300

CPD000058300; NIMODIPINE

CPD000058300; NIMODIPINE; SAM001246890

D00438

D009553

DAP000306

DB00393

DivK1c_006812

DRG-0139

EG-1961

EINECS 266-127-0

Elan Brand of Nimodipine

Esteve Brand of Nimodipine

EU-0100891

FDA

FT-0082761

Hexal Brand of Nimodipine

HMS1361F19

HMS1570H18

HMS1791F19

HMS1922E04

HMS1989F19

HMS2052M05

HMS2089H13

HMS2093G11

I06-0230

IDI1_033867

INN

Isopropyl 2-methoxyethyl 1,4-dihydro-2,6-dimethyl-4-(m-nitrophenyl)-3,5-pyridinedicarboxylate

Isopropyl 2-methoxyethyl 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate

ISOPROPYLMETHOXYETHYLDIMETHYLNITROPHENYLDIHYDROPYRIDINEDICARBOXYLAT

KBio1_001756

KBio2_000117

KBio2_002403

KBio2_002685

KBio2_004971

KBio2_005253

KBio2_007539

KBio3_000233

KBio3_000234

KBio3_001632

KBioGR_000117

KBioGR_001262

KBioSS_000117

KBioSS_002408

Kenesil

LS-131292

MFCD00153848

MLS000069381

MLS000863294

MLS001076550

MLS002154061

MLS002172461

Modus

MolPort-001-840-190

N-149

N149_SIGMA

NCGC00015714-04

NCGC00015714-12

NCGC00024675-02

NCGC00024675-03

NCGC00024675-04

NCGC00024675-05

NCGC00024675-06

NCGC00024675-07

NCGC00024675-08

NCGC00024675-09

nchembio.476-comp9

nchembio.79-comp6

Nimodipin Hexal

Nimodipin ISIS

Nimodipin-ISIS

Nimodipine (BAN

Nimodipine (FDA

Nimodipine (Nimotop)

Nimodipine (USAN/INN)

Nimodipine (USP

Nimodipine [USAN:BAN:INN]

nimodipine; nimodipino; nimodipinum

NimodipinISIS

Nimodipino

Nimodipino Bayvit

Nimodipino [INN-Spanish]

Nimodipino [INN-Spanish];Nimodipinum [INN-Latin]

Nimodipinum

Nimodipinum [INN-Latin]

NimoGel

Nimotop

NIMOTOP (TN)

Nimotop(TM)

Nimotop, Nimodipine

Nimotop; Periplum

NimoVent

Nymalize

Periplum

Periplum, Nimotop, BRN 0459792, DRG-0139

Prestwick0_000918

Prestwick1_000918

Prestwick2_000918

Prestwick3_000918

Remontal

S1747_Selleck

SAM001246890

SMR000058300

SPBio_001464

SPBio_002985

SpecPlus_000716

SPECTRUM1503600

Spectrum2_001562

Spectrum3_000766

Spectrum4_000791

Spectrum5_001687

Spectrum_001880

STK642934

UNII-57WA9QZ5WH

USAN

USAN)

USP)

Vita Brand of Nimodipine

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) 4.10 11.26 -18.9 1 9 0 120 418.446 10 ↓

Vendor Notes

Note Type Comments Provided By
ALOGPS_SOLUBILITY 1.20e-02 g/l DrugBank-approved
MP 125 °C Fluorochem
purity 9.500000000000000e+001 Enamine Building Blocks Enamine Building Blocks
Purity >98% Fluorochem
Indications antihypertension KeyOrganics Bioactives
Target Autophagy,Calcium Channel Selleck Chemicals
mechanism Blocks intracellular influx of calcium that is thought to be a central to ischaemic neuronal damage. IBScreen Bioactives
Purity BP2000 APIChem
mechanism Calcium channel blockader IBScreen Bioactives IBScreen Bioactives
biological_use Cerebral vasodilator IBScreen Bioactives
Indications cerebral vasospasm and ischemia resulting from cerebral hemorrhage KeyOrganics Bioactives
Warnings IRRITANT Matrix Scientific
PUBCHEM_SUBSTANCE_COMMENT NCC_SAMPLE_SUPPLIER : Sigma Chemical Company; NCC_SUPPLIER_STRUCTURE_ID : N149 NIH Clinical Collection via PubChem
mechanism Nimodipine binds specifically to L-type voltage-gated calcium channels IBScreen Bioactives
Target Others Selleck Chemicals
Therapy Potent L-type Ca2+ channel antagonist SMDC Iconix
PUBCHEM_SUBSTANCE_COMMENT SAMPLE_SUPPLIER: Sigma Chemical Company; SUPPLIER_STRUCTURE_ID: N149 NIH Clinical Collection via PubChem
therap vasodilator MicroSource Spectrum

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
AA3R-1-E Adenosine Receptor A3 (cluster #1 Of 6), Eukaryotic Eukaryotes 8470 0.24 Binding ≤ 10μM
TRPA1-4-E Transient Receptor Potential Cation Channel Subfamily A Member 1 (cluster #4 Of 6), Eukaryotic Eukaryotes 800 0.28 Functional ≤ 10μM
Z50425-3-O Plasmodium Falciparum (cluster #3 Of 22), Other Other 7943 0.24 Functional ≤ 10μM
Z50512-1-O Cavia Porcellus (cluster #1 Of 7), Other Other 15 0.37 Functional ≤ 10μM
Z50597-1-O Rattus Norvegicus (cluster #1 Of 1), Other Other 690 0.29 ADME/T ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
AA3R_HUMAN P33765 Adenosine A3 Receptor, Human 8470 0.24 Binding ≤ 10μM
Z50512 Z50512 Cavia Porcellus 14.9 0.37 Functional ≤ 10μM
Z50425 Z50425 Plasmodium Falciparum 10000 0.23 Functional ≤ 10μM
TRPA1_MOUSE Q8BLA8 Transient Receptor Potential Cation Channel Subfamily A Member 1, Mouse 800 0.28 Functional ≤ 10μM
Z50597 Z50597 Rattus Norvegicus 690 0.29 ADME/T ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
Adenosine P1 receptors
G alpha (i) signalling events
TRP channels

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