Details of the Drug

General Information of Drug (ID: DM1C9NQ)

Drug Name
SCY-635
Synonyms
SCY-635; CHEMBL1269597; UNII-WSU5343074; WSU5343074; SCY 635; CID6479267; AC1O57KA; 210759-10-7; BDBM50136473; DB12451; (3S,6S,9S,12R,15S,18S,21S,24S,27R,30S,33S)-27-(2-dimethylaminoethylsulfanyl)-30-ethyl-33-[(E,1R,2R)-1-hydroxy-2-methylhex-4-enyl]-24-(2-hydroxy-2-methylpropyl)-1,4,7,10,12,15,19,25,28-nonamethyl-6,9,18-tris(2-methylpropyl)-3,21-di(propan-2-yl)-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotritriacontane-2,5,8,11,14,17,20,23,26,29,32-undecone
Indication
Disease Entry ICD 11 Status REF
Hepatitis C virus infection 1E51.1 Phase 2 [1]
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 5 Molecular Weight (mw) 1321.8
Logarithm of the Partition Coefficient (xlogp) 7
Rotatable Bond Count (rotbonds) 19
Hydrogen Bond Donor Count (hbonddonor) 6
Hydrogen Bond Acceptor Count (hbondacc) 15
Chemical Identifiers
Formula
C66H120N12O13S
IUPAC Name
(3S,6S,9S,12R,15S,18S,21S,24S,27R,30S,33S)-27-[2-(dimethylamino)ethylsulfanyl]-30-ethyl-33-[(E,1R,2R)-1-hydroxy-2-methylhex-4-enyl]-24-(2-hydroxy-2-methylpropyl)-1,4,7,10,12,15,19,25,28-nonamethyl-6,9,18-tris(2-methylpropyl)-3,21-di(propan-2-yl)-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotritriacontane-2,5,8,11,14,17,20,23,26,29,32-undecone
Canonical SMILES
CC[C@H]1C(=O)N([C@@H](C(=O)N([C@H](C(=O)N[C@H](C(=O)N([C@H](C(=O)N[C@H](C(=O)N[C@@H](C(=O)N([C@H](C(=O)N([C@H](C(=O)N([C@H](C(=O)N([C@H](C(=O)N1)[C@@H]([C@H](C)C/C=C/C)O)C)C(C)C)C)CC(C)C)C)CC(C)C)C)C)C)CC(C)C)C)C(C)C)CC(C)(C)O)C)SCCN(C)C)C
InChI
InChI=1S/C66H120N12O13S/c1-27-29-30-42(13)53(79)52-57(83)69-45(28-2)59(85)78(26)65(92-32-31-71(18)19)64(90)75(23)49(36-66(16,17)91)56(82)70-50(40(9)10)62(88)72(20)46(33-37(3)4)55(81)67-43(14)54(80)68-44(15)58(84)73(21)47(34-38(5)6)60(86)74(22)48(35-39(7)8)61(87)76(24)51(41(11)12)63(89)77(52)25/h27,29,37-53,65,79,91H,28,30-36H2,1-26H3,(H,67,81)(H,68,80)(H,69,83)(H,70,82)/b29-27+/t42-,43+,44-,45+,46+,47+,48+,49+,50+,51+,52+,53-,65-/m1/s1
InChIKey
AQHMBDAHQGYLIU-XNFHFXFQSA-N
Cross-matching ID
PubChem CID
6479267
CAS Number
210759-10-7
DrugBank ID
DB12451
TTD ID
D02EEJ

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Calcium signal-modulating cyclophilin ligand (CAML) TTATDGJ CAMLG_HUMAN Modulator [1]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

References

1 SCY-635, a novel nonimmunosuppressive analog of cyclosporine that exhibits potent inhibition of hepatitis C virus RNA replication in vitro. Antimicrob Agents Chemother. 2010 Feb;54(2):660-72.