Details of the Drug

General Information of Drug (ID: DM9ODT6)

Drug Name

CYC065

Synonyms

DLPIYBKBHMZCJI-WBVHZDCISA-N; 1070790-89-4; CYC-065; UNII-YET2XNU791; YET2XNU791; SCHEMBL13300946; CHEMBL3655762; BDBM106950; CS-7615; HY-101212; US8592581, 1; 2-Pentanol, 3-((6-(((4,6-dimethyl-3-pyridinyl)methyl)amino)-9-(1-methylethyl)-9H-purin-2-yl)amino)-, (2R,3S)-

Indication

Disease Entry	ICD 11	Status	REF
Lymphoma	2A80-2A86	Phase 1	[1]
Solid tumour/cancer	2A00-2F9Z	Phase 1	[1]
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Structure

3D MOL

2D MOL

#Ro5 Violations (Lipinski): 0

Molecular Weight (mw)

397.5

Logarithm of the Partition Coefficient (xlogp)

3.3

Rotatable Bond Count (rotbonds)

8

Hydrogen Bond Donor Count (hbonddonor)

3

Hydrogen Bond Acceptor Count (hbondacc)

7

Chemical Identifiers

Formula: C21H31N7O
IUPAC Name: (2R,3S)-3-[[6-[(4,6-dimethylpyridin-3-yl)methylamino]-9-propan-2-ylpurin-2-yl]amino]pentan-2-ol
Canonical SMILES: CC[C@@H]([C@@H](C)O)NC1=NC(=C2C(=N1)N(C=N2)C(C)C)NCC3=CN=C(C=C3C)C
InChI: InChI=1S/C21H31N7O/c1-7-17(15(6)29)25-21-26-19(18-20(27-21)28(11-24-18)12(2)3)23-10-16-9-22-14(5)8-13(16)4/h8-9,11-12,15,17,29H,7,10H2,1-6H3,(H2,23,25,26,27)/t15-,17+/m1/s1
InChIKey: DLPIYBKBHMZCJI-WBVHZDCISA-N

Cross-matching ID

PubChem CID: 24983461
CAS Number: 1070790-89-4
TTD ID: D0PL7P

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
Cyclin-dependent kinase 2 (CDK2)	TT7HF4W	CDK2_HUMAN	Inhibitor	[1]
Cyclin-dependent kinase 9 (CDK9)	TT1LVF2	CDK9_HUMAN	Inhibitor	[1]

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Molecular Interaction Atlas (MIA)

MIA Detail

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Molecular Expression Atlas of This Drug

The Studied Disease

Lymphoma

ICD Disease Classification

2A80-2A86

Molecule Name	Molecule Type	Gene Name	p-value	Fold-Change	Z-score
Cyclin-dependent kinase 2 (CDK2)	DTT	CDK2	2.28E-06	0.12	0.19
Cyclin-dependent kinase 9 (CDK9)	DTT	CDK9	4.38E-01	-0.04	-0.1

Molecular Expression Atlas (MEA)

MEA Detail

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References

1	Clinical pipeline report, company report or official report of the Pharmaceutical Research and Manufacturers of America (PhRMA)