Roscovitine
(2R)-2-[[6-(benzylamino)-9-propan-2-ylpurin-2-yl]amino]butan-1-ol
Molecular Identity
Roscovitine
(2R)-2-[[6-(benzylamino)-9-propan-2-ylpurin-2-yl]amino]butan-1-ol
PubChem CID: 160355
Seliciclib is 2,6-Diaminopurine carrying benzylamino, (2R)-1-hydroxybutan-2-yl and isopropyl substituents at C-6, C-2-N and N-9 respectively. It is an experimental drug candidate in the family of pharmacological cyclin-dependent kinase (CDK) inhibitors. It has a role as an antiviral drug and an EC 2.7.11.22 (cyclin-dependent kinase) inhibitor.
2D Structure
Properties
C19H26N6O
Molecular Formula
354.40
Molecular Weight
g/mol
354.2168
Exact Mass
Da
3.2
XLogP
Drug-like (Lipinski: < 5)
87.9
TPSA
Good oral absorption (< 140 A²)
3
H-Bond Donors
6
H-Bond Acceptors
417
Complexity
SMILES
Canonical SMILES
SMILES: CCC(CO)NC1=NC(=C2C(=N1)N(C=N2)C(C)C)NCC3=CC=CC=C3Isomeric SMILES
SMILES: CC[C@H](CO)NC1=NC(=C2C(=N1)N(C=N2)C(C)C)NCC3=CC=CC=C3Synonyms(20)
roscovitineSeliciclib186692-46-6R-Roscovitine(R)-roscovitineCYC202CYC-202RoscovitinNSC-7015542-(R)-(1-Ethyl-2-hydroxyethylamino)-6-benzylamino-9-isopropylpurine0ES1C2KQ94AL-39256(2R)-2-{[6-(benzylamino)-9-(propan-2-yl)-9H-purin-2-yl]amino}butan-1-ol(2R)-2-[[6-(benzylamino)-9-propan-2-ylpurin-2-yl]amino]butan-1-olCHEBI:45307
Data from PubChem (NCBI)
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Trials and conditions connected to Roscovitine
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