Details of the Drug

General Information of Drug (ID: DM5RVO0)

Drug Name
MC-1301
Synonyms 134523-85-6
Indication
Disease Entry ICD 11 Status REF
Discovery agent N.A. Investigative [1]
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 1 Molecular Weight (mw) 458.7
Logarithm of the Partition Coefficient (xlogp) 6.7
Rotatable Bond Count (rotbonds) 9
Hydrogen Bond Donor Count (hbonddonor) 3
Hydrogen Bond Acceptor Count (hbondacc) 3
Chemical Identifiers
Formula
C30H50O3
IUPAC Name
(1R,3S,5E)-5-[(2E)-2-[(3aS,7aR)-1-(7-ethyl-7-hydroxynonan-2-yl)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol
Canonical SMILES
CCC(CC)(CCCCC(C)C1CC[C@@H]\\2[C@@]1(CCC/C2=C\\C=C\\3/C[C@H](C[C@@H](C3=C)O)O)C)O
InChI
InChI=1S/C30H50O3/c1-6-30(33,7-2)18-9-8-11-21(3)26-15-16-27-23(12-10-17-29(26,27)5)13-14-24-19-25(31)20-28(32)22(24)4/h13-14,21,25-28,31-33H,4,6-12,15-20H2,1-3,5H3/b23-13+,24-14+/t21?,25-,26?,27+,28+,29-/m1/s1
InChIKey
DFOWDEBIOXYKFC-WIAGJZICSA-N
Cross-matching ID
PubChem CID
6439378
CAS Number
134523-85-6
TTD ID
D0C7NV

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 Modulator [1]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

Molecular Expression Atlas of This Drug

The Studied Disease Discovery agent
ICD Disease Classification N.A.
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 Effects of 1,25-dihydroxyvitamin D3 and its 20-epi analogues (MC 1288, MC 1301, KH 1060), on clonal keratinocyte growth: evidence for differentiati... Br J Pharmacol. 1997 Mar;120(6):1119-27.