Details of the Drug

General Information of Drug (ID: DMB51K2)

Drug Name

LY3405105

Synonyms

SCHEMBL20971700; GTPL11356; (3S)-1-[(2E)-4-(dimethylamino)but-2-enoyl]pyrrolidin-3-yl 4-{[5-methyl-3-(propan-2-yl)pyrazolo[1,5-a]pyrimidin-7-yl]amino}piperidine-1-carboxylate

Indication

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

Small molecular drug

Structure

3D MOL

2D MOL

#Ro5 Violations (Lipinski): 0

Molecular Weight (mw)

497.6

Logarithm of the Partition Coefficient (xlogp)

2.6

Rotatable Bond Count (rotbonds)

8

Hydrogen Bond Donor Count (hbonddonor)

1

Hydrogen Bond Acceptor Count (hbondacc)

7

Chemical Identifiers

Formula: C26H39N7O3
IUPAC Name: [(3S)-1-[(E)-4-(dimethylamino)but-2-enoyl]pyrrolidin-3-yl] 4-[(5-methyl-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl)amino]piperidine-1-carboxylate
Canonical SMILES: CC1=NC2=C(C=NN2C(=C1)NC3CCN(CC3)C(=O)O[C@H]4CCN(C4)C(=O)/C=C/CN(C)C)C(C)C
InChI: InChI=1S/C26H39N7O3/c1-18(2)22-16-27-33-23(15-19(3)28-25(22)33)29-20-8-12-31(13-9-20)26(35)36-21-10-14-32(17-21)24(34)7-6-11-30(4)5/h6-7,15-16,18,20-21,29H,8-14,17H2,1-5H3/b7-6+/t21-/m0/s1
InChIKey: GRDAHPJRLCTJNA-BXKJMJEDSA-N

Cross-matching ID

PubChem CID: 138608760
TTD ID: D0VIG4

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Cyclin-dependent kinase 7 (CDK7)	TTQYF7G	CDK7_HUMAN	Inhibitor	[2]

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Molecular Interaction Atlas (MIA)

MIA Detail

Jump to Detail Molecular Interaction Atlas of This Drug

References

1	ClinicalTrials.gov (NCT03770494) A Study of LY3405105 in Participants With Advanced Cancer. U.S. National Institutes of Health.
2	CDK7 inhibitors as anticancer drugs. Cancer Metastasis Rev. 2020 Sep;39(3):805-823.