Compound: roscovitine
SMILES: OC[C@H](Nc1nc(NCc2ccccc2)c3ncn(c3n1)C(C)C)CC
InChIKey: BTIHMVBBUGXLCJ-OAHLLOKOSA-N
Synonyms: roscovitine, Seliciclib, 186692-46-6, R-Roscovitine, (R)-roscovitine, CYC202, CYC-202, Roscovitin, 2-(R)-(1-Ethyl-2-hydroxyethylamino)-6-benzylamino-9-isopropylpurine, NSC-701554, AL-39256, 0ES1C2KQ94, (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-ol, CHEBI:45307, DTXSID20171928, (2R)-2-((6-benzylamino-9-(propan-2-yl)-9h-purin-2-yl)amino)butan-1-ol, seliciclibum, R roscovitine, (2R)-2-((6-(benzylamino)-9-propan-2-ylpurin-2-yl)amino)butan-1-ol, (2R)-2-((6-(benzylamino)-9-(propan-2-yl)-9H-purin-2-yl)amino)butan-1-ol, RefChem:389269, DTXCID8094419, Seliciclib [INN], Roscovitine (Seliciclib,CYC202), Seliciclib (Roscovitine), (R)-2-((6-(Benzylamino)-9-isopropyl-9H-purin-2-yl)amino)butan-1-ol, MFCD02266401, CHEMBL14762, (2R)-2-[[6-(benzylamino)-9-isopropyl-purin-2-yl]amino]butan-1-ol, NSC701554, RRC, CYC 202, C19H26N6O, Rosco, (2R)-2-{[6-(benzylamino)-9-(1-methylethyl)-9H-purin-2-yl]amino}butan-1-ol, NSC 701554, UNII-0ES1C2KQ94, BMK1-E12, 1unl, 3ddq, 1-Butanol, 2-((9-(1-methylethyl)-6-((phenylmethyl)amino)-9H-purin-2-yl)amino)-, (2R)-, 1-Butanol, 2-[[9-(1-methylethyl)-6-[(phenylmethyl)amino]-9H-purin-2-yl]amino]-, (2R)-, 2a4l, SELICICLIB [MI], BiomolKI_000048, 1-Butanol, (2R)-, ROSCOVITINE(Seliciclib), BiomolKI2_000054, M02443, ROSCOVITINE(Seliciclib)?, SELICICLIB [WHO-DD], CBiol_002016, Lopac0_001102, SCHEMBL94728, BSPBio_001078, KBioGR_000418, KBioSS_000418, MLS006011028, BDBM7533, cid_160355, GTPL6035, orb1306496, Roscovitine, >=98% (TLC), BCBcMAP01_000013, KBio2_000418, KBio2_002986, KBio2_005554, KBio3_000795, KBio3_000796, EX-A052, Bio1_000302, Bio1_000791, Bio1_001280, Bio2_000379, Bio2_000859, CC205, GLXC-04786, HMS1362F19, HMS1792F19, HMS1990F19, HMS3229N13, HMS3403F19, Roscovitine (Seliciclib, CYC202), EBC-11294, HSCI1_000092, MSK168158, NSC800881, AKOS005146319, AC-2416, CCG-100652, DB06195, NSC-800881, IDI1_002134, Roscovitine - CAS 186692-46-6, SMP1_000266, 2,6,9-Trisubstituted purine deriv. 28, NCGC00094374-01, NCGC00094374-02, NCGC00094374-03, NCGC00094374-04, NCGC00094374-05, NCGC00094374-09, NCGC00094374-13, NCGC00094374-15, AS-56277, FR146851, HY-30237, NCI60_036420, SMR004702823, NS00068708, SW220195-1, K00020, EN300-26484982, Q3494619, BRD-K07691486-001-03-1, BRD-K07691486-001-05-6, BRD-K07691486-001-15-5, BRD-K07691486-001-19-7, Z1741982636, (2R)-2-((9-(1-methylethyl)-6-((phenylmethyl)amino)-9H-purin-2-yl)amino)-1-butanol, (2R)-2-[[6-[(phenylmethyl)amino]-9-propan-2-yl-2-purinyl]amino]-1-butanol, (2R)-2-[[6-[(phenylmethyl)amino]-9-propan-2-yl-purin-2-yl]amino]butan-1-ol, (R)-2-((9-(1-methylethyl)-6-((phenylmethyl)amino)-9H-purin-2-yl)amino)-1-butanol, 1-Butanol, 2-((9-(1-methylethyl)-6-((phenylmethyl)amino)-9H-purin-2-yl)amino)-, (R)-, 2-[[9-(1-Methylethyl)-6-[(phenylmethyl)amino]- 9H-purin-2-yl]amino]-(R)-1-butanol
Theoretical properties:
molecular_formula: C19H26N6O
molecular_weight: 354.4 g/mol
exact_mass: 354.21680947 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 3
hydrogen_bond_acceptor_count: 6
rotatable_bond_count: 8
heavy_atom_count: 26
topological_polar_surface_area: 87.9 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
{"pubchem": "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.", "chebi": "2,6-Diaminopurine carrying benzylamino, (2<i>R</i>)-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.", "chembl": "SELICICLIB is a small molecule listed in the ChEMBL database and has reached clinical trial phase 2.0.", "wikipedia": "Seliciclib (roscovitine or CYC202) is an experimental drug candidate in the family of pharmacological cyclin-dependent kinase (CDK) inhibitors that inhibit multiple enzyme targets including CDK2, CDK7 and CDK9, which alter the growth phase or state within the cell cycle of treated cells.  Seliciclib is being developed by Cyclacel. \nThis is a phase II, dose ranging, multicenter, randomized, double-blind, placebo-controlled study.  The aim of this study is to assess the safety of increasing doses of roscovitine administered orally for 4 cycles of 4 consecutive days separated by a 3 days treatment free period in adult CF subjects with cystic fibrosis carrying two cystic fibrosis-causing mutations with at least one F508del-CFTR mutation and chronically infected with Pseudomonas aeruginosa.  This study involved 36 cystic fibrosis patients including 24 treated and 12 controls.\nSeliciclib is being studied for the treatment of non-small cell lung cancer (NSCLC), Cushing's disease, leukemia, HIV infection, Parkinson's disease, herpes simplex infection, cystic fibrosis and the mechanisms of chronic inflammation disorders.\nSeliciclib is a 2,6,9-substituted purine analog. Its structure in complex with CDK2 was determined in 1996.  Seliciclib inhibits CDK2/E, CDK2/A, CDK7 and CDK9."}