Details of the Drug

General Information of Drug (ID: DMRSKIY)

Drug Name
Ac-I[CVVQDWGAHRC]T-NH2
Synonyms CHEMBL269043; Ac-I[CVVQDWGAHRC]T-NH2
Indication
Disease Entry ICD 11 Status REF
Discovery agent N.A. Investigative [1]
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 5 Molecular Weight (mw) 1526.7
Logarithm of the Partition Coefficient (xlogp) -3.9
Rotatable Bond Count (rotbonds) 24
Hydrogen Bond Donor Count (hbonddonor) 21
Hydrogen Bond Acceptor Count (hbondacc) 22
Chemical Identifiers
Formula
C65H99N21O18S2
IUPAC Name
2-[(4R,7S,10R,13S,19S,22R,25S,28R,31S,34R)-34-[[(2S,3S)-2-acetamido-3-methylpentanoyl]amino]-4-[[(2S,3R)-1-amino-3-hydroxy-1-oxobutan-2-yl]carbamoyl]-25-(3-amino-3-oxopropyl)-7-[3-(diaminomethylideneamino)propyl]-10-(1H-imidazol-5-ylmethyl)-19-(1H-indol-3-ylmethyl)-13-methyl-6,9,12,15,18,21,24,27,30,33-decaoxo-28,31-di(propan-2-yl)-1,2-dithia-5,8,11,14,17,20,23,26,29,32-decazacyclopentatriacont-22-yl]acetic acid
Canonical SMILES
CC[C@H](C)[C@@H](C(=O)N[C@H]1CSSC[C@H](NC(=O)[C@@H](NC(=O)[C@H](NC(=O)[C@@H](NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](NC(=O)[C@@H](NC(=O)[C@H](NC(=O)[C@@H](NC1=O)C(C)C)C(C)C)CCC(=O)N)CC(=O)O)CC2=CNC3=CC=CC=C32)C)CC4=CN=CN4)CCCN=C(N)N)C(=O)N[C@@H]([C@@H](C)O)C(=O)N)NC(=O)C
InChI
InChI=1S/C65H99N21O18S2/c1-10-31(6)51(76-34(9)88)64(104)83-45-27-106-105-26-44(61(101)86-52(33(8)87)53(67)93)82-56(96)39(16-13-19-71-65(68)69)77-58(98)42(21-36-24-70-28-74-36)79-54(94)32(7)75-47(90)25-73-55(95)41(20-35-23-72-38-15-12-11-14-37(35)38)80-59(99)43(22-48(91)92)81-57(97)40(17-18-46(66)89)78-62(102)49(29(2)3)85-63(103)50(30(4)5)84-60(45)100/h11-12,14-15,23-24,28-33,39-45,49-52,72,87H,10,13,16-22,25-27H2,1-9H3,(H2,66,89)(H2,67,93)(H,70,74)(H,73,95)(H,75,90)(H,76,88)(H,77,98)(H,78,102)(H,79,94)(H,80,99)(H,81,97)(H,82,96)(H,83,104)(H,84,100)(H,85,103)(H,86,101)(H,91,92)(H4,68,69,71)/t31-,32-,33+,39-,40-,41-,42+,43+,44-,45-,49+,50-,51-,52-/m0/s1
InChIKey
OSAZHXWZENYRCV-WKOWKQLHSA-N
Cross-matching ID
PubChem CID
44388602
TTD ID
D03SHO

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Complement C3 (CO3) TTJGY7A CO3_HUMAN Inhibitor [1]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

References

1 Design and NMR characterization of active analogues of compstatin containing non-natural amino acids. J Med Chem. 2005 Jan 13;48(1):274-86.