Details of the Drug

General Information of Drug (ID: DMLRU9I)

Drug Name
Lunacalcipol
Synonyms
CTA-018; MT-2832; Lunacalcipol (intravenous, secondary hyperparathyroidism); Lunacalcipol (intravenous, secondary hyperparathyroidism), Cytochroma; Vitamin D analogs (secondary hyperparathyroidism), Johns Hopkins/Cytochroma; CTA-018 (intravenous, secondary hyperparathyroidism), Cytochroma; CYP24 inhibitors (intravenous, secondary hyperparathyroidism), Johns Hopkins/Cytochroma
Indication
Disease Entry ICD 11 Status REF
Psoriasis vulgaris EA90 Phase 2 [1]
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 474.7
Logarithm of the Partition Coefficient (xlogp) 3.9
Rotatable Bond Count (rotbonds) 6
Hydrogen Bond Donor Count (hbonddonor) 2
Hydrogen Bond Acceptor Count (hbondacc) 4
Chemical Identifiers
Formula
C28H42O4S
IUPAC Name
(1R,3S,5Z)-5-[(2E)-2-[(3aS,7aS)-1-[(E,2R)-5-tert-butylsulfonylpent-4-en-2-yl]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol
Canonical SMILES
C[C@H](C/C=C/S(=O)(=O)C(C)(C)C)C1=CC[C@@H]\\2[C@@]1(CCC/C2=C\\C=C/3\\C[C@H](C[C@@H](C3=C)O)O)C
InChI
InChI=1S/C28H42O4S/c1-19(9-8-16-33(31,32)27(3,4)5)24-13-14-25-21(10-7-15-28(24,25)6)11-12-22-17-23(29)18-26(30)20(22)2/h8,11-13,16,19,23,25-26,29-30H,2,7,9-10,14-15,17-18H2,1,3-6H3/b16-8+,21-11+,22-12-/t19-,23-,25+,26+,28-/m1/s1
InChIKey
RFQHCLMGLJGZNV-UXXOMSPDSA-N
Cross-matching ID
PubChem CID
10672195
ChEBI ID
CHEMBL2105705
CAS Number
250384-82-8
UNII
XN4TL6M50Z
DrugBank ID
DB05024
TTD ID
D00DYK
Drug-Molecule Activity Atlas (DMA)NEW Click to Jump to the Detailed DMA Information of This Drug

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Cytochrome P450 24 (CYP24A1) TT82UI1 CP24A_HUMAN Inhibitor [2]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

Molecular Expression Atlas of This Drug

The Studied Disease Psoriasis vulgaris
ICD Disease Classification EA90
Molecule Name Molecule Type Gene Name p-value Fold-Change Z-score
Cytochrome P450 24 (CYP24A1) DTT CYP24A1 7.16E-35 0.86 2.08
Molecular Expression Atlas (MEA) Jump to Detail Molecular Expression Atlas of This Drug

References

1 ClinicalTrials.gov (NCT01453634) Four Week, Pharmacodynamic/Pharmacokinetic, Efficacy, and Safety Study of Lunacalcipol (CTA018). U.S. National Institutes of Health.
2 Trusted, scientifically sound profiles of drug programs, clinical trials, safety reports, and company deals, written by scientists. Springer. 2015. Adis Insight (drug id 800022679)