Details of the Drug

General Information of Drug (ID: DMPMO6G)

Drug Name

CC-401

Synonyms

CC-401; 395104-30-0; UNII-NOE38VQA1W; NOE38VQA1W; 3-(3-(2-(piperidin-1-yl)ethoxy)phenyl)-5-(1H-1,2,4-triazol-5-yl)-1H-indazole; 3-(3-(2-(piperidin-1-yl)ethoxy)phenyl)-5-(1H-1,2,4-triazol-3-yl)-1H-indazole; 3-[3-[2-(1-PIPERIDINYL)ETHOXY]PHENYL]-5-(1H-1,2,4-TRIAZOL-5-YL)-1H-INDAZOLE; CC 401; C22H24N6O; PubChem22434; SCHEMBL4604749; CHEMBL1614713; CHEBI:91437; DTXSID40192650; MolPort-044-561-531; MolPort-021-804-942; BCPP000298; BCP01960; ZINC38836256; RS0046; HY-13022A; AKOS027251057; AKOS027336636; DB12432; BCP9000495; CS-1955

Indication

Disease Entry	ICD 11	Status	REF
Solid tumour/cancer	2A00-2F9Z	Phase 2	[1]

Therapeutic Class

Anticancer Agents

Drug Type

Small molecular drug

Structure

3D MOL

2D MOL

#Ro5 Violations (Lipinski): 0

Molecular Weight (mw)

388.5

Topological Polar Surface Area (xlogp)

3.8

Rotatable Bond Count (rotbonds)

Hydrogen Bond Donor Count (hbonddonor)

Hydrogen Bond Acceptor Count (hbondacc)

Chemical Identifiers

Formula: C22H24N6O
IUPAC Name: 3-[3-(2-piperidin-1-ylethoxy)phenyl]-5-(1H-1,2,4-triazol-5-yl)-1H-indazole
Canonical SMILES: C1CCN(CC1)CCOC2=CC=CC(=C2)C3=NNC4=C3C=C(C=C4)C5=NC=NN5
InChI: InChI=1S/C22H24N6O/c1-2-9-28(10-3-1)11-12-29-18-6-4-5-16(13-18)21-19-14-17(22-23-15-24-27-22)7-8-20(19)25-26-21/h4-8,13-15H,1-3,9-12H2,(H,25,26)(H,23,24,27)
InChIKey: XDJCLCLBSGGNKS-UHFFFAOYSA-N

Cross-matching ID

PubChem CID: 10430360
ChEBI ID: CHEBI:91437
CAS Number: 395104-30-0
DrugBank ID: DB12432
TTD ID: D04UUD

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], [3]

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Molecular Interaction Atlas (MIA)

MIA Detail

Jump to Detail Molecular Interaction Atlas of This Drug

References

1	SP600125 inhibits Orthopoxviruses replication in a JNK1/2 -independent manner: Implication as a potential antipoxviral. Antiviral Res. 2012 Jan;93(1):69-77.
2	Signal integration by JNK and p38 MAPK pathways in cancer development.Nat Rev Cancer.2009 Aug;9(8):537-49.
3	Recent progress in the design, study, and development of c-Jun N-terminal kinase inhibitors as anticancer agents.Chem Biol.2014 Nov 20;21(11):1433-43.
4	The JNK inhibitor XG-102 protects against TNBS-induced colitis.PLoS One.2012;7(3):e30985.
5	Clinical pipeline report, company report or official report of the Pharmaceutical Research and Manufacturers of America (PhRMA)
6	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.
7	c-Jun N-terminal kinase inhibitors: a patent review (2010 - 2014).Expert Opin Ther Pat. 2015;25(8):849-72.
8	c-Jun N-terminal kinase is required for metalloproteinase expression and joint destruction in inflammatory arthritis. J Clin Invest. 2001 Jul;108(1):73-81.