UCSF

ZINC03921872

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
October 26th, 2005 30 Yes

Popular Name: Calcipotriol Calcipotriol

Find On: PubMed — Wikipedia — Google

CAS Numbers: 112828-00-9 , 112828-00-9; 112965-21-6 , 112965-21-6 , 147657-22-5 , [112828-00-9] , [112965-21-6]

Other Names:

(1R,3S,5Z)-5-[(2E)-2-[(1R,3aS,7aR)-1-[(E,2R,5S)-5-cyclopropyl-5-hydroxypent-3-en-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol

(1S,5Z,7Z,17ALPHA,22E)-24-CYCLOPROPYL-9,10-SECOCHOLA-5,7,10,22-TETRAENE-1,3,24-TRIOL

(22E)-(24S)-1alpha,24-dihydroxy-26,27-cyclo-22,23-didehydrovitamin D3 / (22E)-(24S)-1alpha,24-dihydroxy-26,27-cyclo-22,23-didehydrocholecalciferol / Calcipotriol

(5Z,7E,22E)-(1S,3R,24S)-26,27-cyclo-9,10-seco-5,7,10(19),22-cholestatetraene-1,3,24-triol

(5Z,7E,22E,24S)-24-Cyclopropyl-9,10-secochola-5,7,10(19),22-tetraene-1alpha,3beta,24-triol

(5Z,7E,22E,24S)-24-Cyclopropyl-9,10-secochola-5,7,10(19),22-tetraene-1alpha,3beta,24-triol; 1,24(OH)2-22-ene-24-cyclopropyl D3; 9,10-Secochola-5,7,10(19),22-tetraene-1,3,24-triol, 24-cyclopropyl-, (1alpha,3beta,5Z,7E,22E)-; 9,10-Secochola-5,7,10(19),22-te

1-ALPHA,24S-(OH)2-22-ENE-26,27-DEHYDROVITAMIN D3

112965-21-6; Calcipotriene (USAN); Calcipotriol (JAN); D01125; Dovonex (TN)

AC1NRC3V

BMS-181161

calci-

Calcipotriene

Calcipotriene (FDA

Calcipotriene monohydrate

Calcipotriol (monohydrate)

Calcipotriol hydrate (JAN); Calcipotriol monohydrate; D10198

CALCIPOTRIOL; CPD000466353; SAM001246670

CHEBI:43947; CHEBI:31335

CHEBI:50749

CHEMBL1200666

CID5288783

CPD000466353

CPD000466353; CALCIPOTRIOL

Daivonex

DAP000292

Davonex

Divonex

Dovonex

HMS2051N11

HMS2089J08

INN)

LMST03020106

MC-903

MFCD00866630

MLS000759467

MLS001424130

MolPort-003-845-563

NCGC00167465-01

Psorcutan

SAM001246670

SMR000466353

Sorilux

STF-115469

U-0267

USAN); Calcipotriene Hydrate (FDA); Calcipotriol (BAN

ZINC03921872

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) 4.59 7.65 -4.99 3 3 0 61 412.614 5 ↓

Vendor Notes

Note Type Comments Provided By
ALOGPS_SOLUBILITY 1.35e-02 g/l DrugBank-approved
Patent Database Links EP1688161; EP1759700; EP1958613; EP1958639; EP1970048; EP1970049; US2005131005; US2005165039; US2006036098; US2006258661; US2006281761; US2007135395; US2007189977; US2007190043; US2007196323; US2007196452; US2007196453; US2007196459; US2007225229; US20072 ChEBI
PUBCHEM_SUBSTANCE_COMMENT NCC_SAMPLE_SUPPLIER : Sequoia Research Products Ltd.; NCC_SUPPLIER_STRUCTURE_ID : SRP01060c NIH Clinical Collection via PubChem
PUBCHEM_SUBSTANCE_COMMENT SAMPLE_SUPPLIER: Sequoia Research Products Ltd.; SUPPLIER_STRUCTURE_ID: SRP01060c NIH Clinical Collection via PubChem

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
VDR-1-E Vitamin D Receptor (cluster #1 Of 2), Eukaryotic Eukaryotes 0 0.00 Binding ≤ 10μM
Z50587-5-O Homo Sapiens (cluster #5 Of 9), Other Other 32 0.35 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
VDR_HUMAN P11473 Vitamin D Receptor, Human 0.31 0.44 Binding ≤ 1μM
VDR_HUMAN P11473 Vitamin D Receptor, Human 0.31 0.44 Binding ≤ 10μM
Z50587 Z50587 Homo Sapiens 32 0.35 Functional ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
Nuclear Receptor transcription pathway

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