Details of the Drug

General Information of Drug (ID: DMAN7CG)

Drug Name
PMID27454349-Compound-91
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 416.6
Logarithm of the Partition Coefficient (xlogp) 4.8
Rotatable Bond Count (rotbonds) 6
Hydrogen Bond Donor Count (hbonddonor) 3
Hydrogen Bond Acceptor Count (hbondacc) 3
Chemical Identifiers
Formula
C27H44O3
IUPAC Name
(1R,3R)-5-[(2E)-2-[(3aS,7aR)-1-[(2S)-6-hydroxy-6-methylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-2-methylidenecyclohexane-1,3-diol
Canonical SMILES
C[C@@H](CCCC(C)(C)O)C1CC[C@@H]\\2[C@@]1(CCC/C2=C\\C=C3C[C@H](C(=C)[C@@H](C3)O)O)C
InChI
InChI=1S/C27H44O3/c1-18(8-6-14-26(3,4)30)22-12-13-23-21(9-7-15-27(22,23)5)11-10-20-16-24(28)19(2)25(29)17-20/h10-11,18,22-25,28-30H,2,6-9,12-17H2,1,3-5H3/b21-11+/t18-,22?,23-,24+,25+,27+/m0/s1
InChIKey
UHMPCVGLSKFXHR-NFZXMVPNSA-N
Cross-matching ID
PubChem CID
11366080
CAS Number
213250-70-5
TTD ID
D0UK7K

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Vitamin D3 receptor (VDR) TTK59TV VDR_HUMAN Agonist [1]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

Molecular Expression Atlas of This Drug

Molecule Name Molecule Type Gene Name p-value Fold-Change Z-score
Vitamin D3 receptor (VDR) DTT VDR 1.69E-02 -0.23 -0.66
Molecular Expression Atlas (MEA) Jump to Detail Molecular Expression Atlas of This Drug

References

1 Vitamin D receptor 2016: novel ligands and structural insights.Expert Opin Ther Pat. 2016 Nov;26(11):1291-1306.