Details of the Drug

General Information of Drug (ID: DM38L1B)

Drug Name

JB-1

Synonyms

JB1

Indication

Disease Entry	ICD 11	Status	REF
Multiple myeloma	2A83	Investigative	[1]
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Drug Type

Small molecular drug

Structure

3D MOL

2D MOL

#Ro5 Violations (Lipinski): 1

Molecular Weight (mw)

434.7

Logarithm of the Partition Coefficient (xlogp)

6.8

Rotatable Bond Count (rotbonds)

10

Hydrogen Bond Donor Count (hbonddonor)

3

Hydrogen Bond Acceptor Count (hbondacc)

3

Chemical Identifiers

Formula: C28H50O3
IUPAC Name: (1R,3S)-5-[2-[(1R,3aS,7aS)-1-[(2R,3S)-3-(2-hydroxyethyl)heptan-2-yl]-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-4-yl]ethyl]-4-methylcyclohex-4-ene-1,3-diol
Canonical SMILES: CCCC[C@@H](CCO)[C@@H](C)[C@H]1CC[C@@H]2[C@@]1(CCCC2CCC3=C([C@H](C[C@@H](C3)O)O)C)C
InChI: InChI=1S/C28H50O3/c1-5-6-8-21(14-16-29)19(2)25-12-13-26-22(9-7-15-28(25,26)4)10-11-23-17-24(30)18-27(31)20(23)3/h19,21-22,24-27,29-31H,5-18H2,1-4H3/t19-,21+,22?,24-,25-,26+,27+,28-/m1/s1
InChIKey: DHZOGFADXFKXSH-PMMQCNKASA-N

Cross-matching ID

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Insulin-like growth factor I receptor (IGF1R)	TTHRID2	IGF1R_HUMAN	Inhibitor	[1]

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Molecular Interaction Atlas (MIA)

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Molecular Expression Atlas of This Drug

The Studied Disease

Multiple myeloma

ICD Disease Classification

2A83

Molecule Name	Molecule Type	Gene Name	p-value	Fold-Change	Z-score
Insulin-like growth factor I receptor (IGF1R)	DTT	IGF1R	1.64E-01	0.25	0.64

Molecular Expression Atlas (MEA)

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References

1	Emerging therapies for multiple myeloma. Expert Opin Emerg Drugs. 2009 Mar;14(1):99-127.