Drug Information
| General Information | ||||||
|---|---|---|---|---|---|---|
| Drug ID |
DR01494
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| Drug Name |
Roscovitine
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| Synonyms |
Seliciclib; roscovitine; 186692-46-6; R-Roscovitine; (R)-roscovitine; CYC202; CYC-202; CYC 202; 2-(R)-(1-Ethyl-2-hydroxyethylamino)-6-benzylamino-9-isopropylpurine; UNII-0ES1C2KQ94; Roscovitine (Seliciclib,CYC202); NSC 701554; AL-39256; Roscovitine; CHEMBL14762; 0ES1C2KQ94; CHEBI:45307; NSC701554; NSC-701554; (2R)-2-[[6-(benzylamino)-9-isopropyl-purin-2-yl]amino]butan-1-ol; (R)-2-((6-(Benzylamino)-9-isopropyl-9H-purin-2-yl)amino)butan-1-ol; (2R)-2-[[6-(benzylamino)-9-propan-2-ylpurin-2-yl]amino]butan-1-ol; RRC; Rosco; M02443; BMK1-E12; CYC202, Seliciclib, R-roscovitine, Roscovitine; (2r)-2-{[6-(benzylamino)-9-isopropyl-9h-purin-2-yl]amino}-1-butanol; 2-(R)-[[9-(1-Methylethyl)-6-[(phenylmethyl)amino]-9H-purin-2-yl]amino]-1-butanol; 2-[[9-(1-Methylethyl)-6-[(phenylmethyl)amino]-9H-purin-2-yl]amino]-(R)-1-butanol; 6-(Benzylamino)-2(R)-[[1-(hydroxymethyl)propyl]amino]-9-isopropylpurine
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| Drug Type |
Small molecular drug
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| Indication | Cystic fibrosis [ICD11:CA25] | Phase 2 | [1] | |||
| Structure |
|
 |
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| 3D MOL | 2D MOL | |||||
| Formula |
C19H26N6O
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| Canonical SMILES |
CCC(CO)NC1=NC(=C2C(=N1)N(C=N2)C(C)C)NCC3=CC=CC=C3
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| InChI |
InChI=1S/C19H26N6O/c1-4-15(11-26)22-19-23-17(20-10-14-8-6-5-7-9-14)16-18(24-19)25(12-21-16)13(2)3/h5-9,12-13,15,26H,4,10-11H2,1-3H3,(H2,20,22,23,24)/t15-/m1/s1
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| InChIKey |
BTIHMVBBUGXLCJ-OAHLLOKOSA-N
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| CAS Number |
CAS 186692-46-6
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| Pharmaceutical Properties | Molecular Weight | 354.4 | Topological Polar Surface Area | 87.9 | ||
| Heavy Atom Count | 26 | Rotatable Bond Count | 8 | |||
| Hydrogen Bond Donor Count | 3 | Hydrogen Bond Acceptor Count | 6 | |||
| XLogP |
3.2
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| PubChem CID | ||||||
| PubChem SID |
527377
,584365
,610560
,6436229
,7890318
,10253958
,11108321
,11120183
,11120671
,11121159
,11121724
,11122204
,11147266
,11362832
,11365394
,11367956
,11370895
,11370896
,11373557
,11376118
,11440772
,12015583
,14719432
,14720319
,14778719
,14876445
,24278682
,26753649
,26753650
,26759456
,26759458
,46235405
,46393775
,47364935
,47364936
,47439996
,47736219
,47736220
,48034852
,48034853
,48184761
,50066372
,50087155
,50100113
,50107006
,50107007
,53789190
,57349053
,68533699
,80722361
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| ChEBI ID |
CHEBI:45307
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| TTD Drug ID | ||||||
| DT(s) Transporting This Drug | P-GP | Transporter Info | P-glycoprotein 1 | Substrate | [2] | |
| References | ||||||
| 1 | ClinicalTrials.gov (NCT02649751) Evaluation of (R)-Roscovitine Safety and Effects in Subjects With Cystic Fibrosis, Homozygous for the F508del-CFTR Mutation | |||||
| 2 | ATP-binding cassette B1 transports seliciclib (R-roscovitine), a cyclin-dependent kinase inhibitor. Drug Metab Dispos. 2010 Nov;38(11):2000-6. | |||||
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