Details of the Drug

General Information of Drug (ID: DM9PQ2N)

Drug Name

RO-23-7553

Synonyms

BXL-353; ILX-23-7553; (1alpha,3beta,5Z,7E)-9,10-Secocholesta-5,7,10(19),16-tetraen-23-yne-1,3,25-triol; 1alpha,25-Dihydroxy-16,17,23,23,24,24-hexadehydrocholecalciferol; 1alpha,25-Dihydroxy-16,17,23,23,24,24-hexadehydrovitamin D3

Indication

Disease Entry	ICD 11	Status	REF
Prostate disease	GA91	Phase 1	[1]
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Drug Type

Small molecular drug

Structure

3D MOL

2D MOL

#Ro5 Violations (Lipinski): 0

Molecular Weight (mw)

410.6

Logarithm of the Partition Coefficient (xlogp)

3.4

Rotatable Bond Count (rotbonds)

4

Hydrogen Bond Donor Count (hbonddonor)

3

Hydrogen Bond Acceptor Count (hbondacc)

3

Chemical Identifiers

Formula: C27H38O3
IUPAC Name: (1R,3S,5Z)-5-[(2E)-2-[(3aS,7aS)-1-[(2R)-6-hydroxy-6-methylhept-4-yn-2-yl]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol
Canonical SMILES: C[C@H](CC#CC(C)(C)O)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/C27H38O3/c1-18(8-6-14-26(3,4)30)23-12-13-24-20(9-7-15-27(23,24)5)10-11-21-16-22(28)17-25(29)19(21)2/h10-12,18,22,24-25,28-30H,2,7-9,13,15-17H2,1,3-5H3/b20-10+,21-11-/t18-,22-,24+,25+,27-/m1/s1
InChIKey: JKFZMIQMKFWJAY-RQJQXFIZSA-N

Cross-matching ID

PubChem CID: 6438384
CAS Number: 118694-43-2
TTD ID: D00CGH

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	[2]

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Molecular Interaction Atlas (MIA)

MIA Detail

Jump to Detail Molecular Interaction Atlas of This Drug

Molecular Expression Atlas of This Drug

The Studied Disease

Prostate disease

ICD Disease Classification

GA91

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)

MEA Detail

Jump to Detail Molecular Expression Atlas of This Drug

References

1	ClinicalTrials.gov (NCT00004926) ILX23-7553 in Treating Patients With Solid Tumors That Have Not Responded to Previous Therapy. U.S. National Institutes of Health.
2	Three synthetic vitamin D analogues induce prostate-specific acid phosphatase and prostate-specific antigen while inhibiting the growth of human prostate cancer cells in a vitamin D receptor-dependent fashion. Clin Cancer Res. 1997 Aug;3(8):1331-8.