Details of the Drug

General Information of Drug (ID: DMHVEGJ)

Drug Name

CC-930

Synonyms

TANZISERTIB; CC-930; 899805-25-5; CC 930; UNII-M5O06306UO; CHEMBL1950289; M5O06306UO; CC930; Trans-4-({9-[(3s)-Tetrahydrofuran-3-Yl]-8-[(2,4,6-Trifluorophenyl)amino]-9h-Purin-2-Yl}amino)cyclohexanol; Tanzisertib [USAN:INN]; 3tti; trans-4-((9-((3S)-Tetrahydrofuran-3-yl)-8-((2,4,6-trifluorophenyl)amino)-9H-purin-2-yl)amino)cyclohexanol; Tanzisertib (USAN); CC-930(Tanzisertib); SCHEMBL2133061; SCHEMBL4760419; SCHEMBL2133055; GTPL9836; SCHEMBL8082102; SCHEMBL15589918; CHEMBL1950305; SCHEMBL10179476; JNK-930; MolPort-044-562-358

Indication

Disease Entry	ICD 11	Status	REF
Discoid lupus erythematosus	EB51.0	Phase 2	[1]
Idiopathic pulmonary fibrosis	CB03.4	Phase 2	[1]
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Drug Type

Small molecular drug

Structure

3D MOL

2D MOL

#Ro5 Violations (Lipinski): 0

Molecular Weight (mw)

448.4

Logarithm of the Partition Coefficient (xlogp)

3.1

Rotatable Bond Count (rotbonds)

Hydrogen Bond Donor Count (hbonddonor)

Hydrogen Bond Acceptor Count (hbondacc)

Chemical Identifiers

Formula: C21H23F3N6O2
IUPAC Name: 4-[[9-[(3S)-oxolan-3-yl]-8-(2,4,6-trifluoroanilino)purin-2-yl]amino]cyclohexan-1-ol
Canonical SMILES: C1COC[C@H]1N2C3=NC(=NC=C3N=C2NC4=C(C=C(C=C4F)F)F)NC5CCC(CC5)O
InChI: InChI=1S/C21H23F3N6O2/c22-11-7-15(23)18(16(24)8-11)28-21-27-17-9-25-20(26-12-1-3-14(31)4-2-12)29-19(17)30(21)13-5-6-32-10-13/h7-9,12-14,31H,1-6,10H2,(H,27,28)(H,25,26,29)/t12?,13-,14?/m0/s1
InChIKey: IBGLGMOPHJQDJB-MOKVOYLWSA-N

Cross-matching ID

PubChem CID: 11597537
CAS Number: 899805-25-5
DrugBank ID: DB11798
TTD ID: D0X4MN

Repurposed Drugs (RPD)

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Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Jun N terminal kinase (JNK)	TTR2TXZ	MK08_HUMAN ; MK09_HUMAN ; MK10_HUMAN	Modulator	[2]

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Molecular Interaction Atlas (MIA)

MIA Detail

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References

1	ClinicalTrials.gov (NCT01203943) A Study to Characterize the Safety, PK and Biological Activity of CC-930 in Idiopathic Pulmonary Fibrosis (IPF). U.S. National Institutes of Health.
2	In vitro metabolism of a novel JNK inhibitor tanzisertib: interspecies differences in oxido-reduction and characterization of enzymes involved in metabolism. Xenobiotica. 2015;45(6):465-80.