Details of the Drug

General Information of Drug (ID: DMDIUK6)

Drug Name

Ac-I[CVWQDWGWHRC]T-NH2

Indication

Disease Entry	ICD 11	Status	REF
Discovery agent	N.A.	Investigative	[1]

Structure

3D MOL is unavailable

2D MOL

#Ro5 Violations (Lipinski): 4

Molecular Weight (mw)

1729

Logarithm of the Partition Coefficient (xlogp)

-1.1

Rotatable Bond Count (rotbonds)

Hydrogen Bond Donor Count (hbonddonor)

Hydrogen Bond Acceptor Count (hbondacc)

Chemical Identifiers

Formula: C79H105N23O18S2
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-carbamimidamidopropyl)-10-(1H-imidazol-5-ylmethyl)-13,19,28-tris(1H-indol-3-ylmethyl)-6,9,12,15,18,21,24,27,30,33-decaoxo-31-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)CC2=CNC3=CC=CC=C32)CCC(=O)N)CC(=O)O)CC4=CNC5=CC=CC=C54)CC6=CNC7=CC=CC=C76)CC8=CN=CN8)CCCNC(=N)N)C(=O)N[C@@H]([C@@H](C)O)C(=O)N)NC(=O)C
InChI: InChI=1S/C79H105N23O18S2/c1-7-39(4)65(91-41(6)104)78(120)100-60-36-122-121-35-59(76(118)102-66(40(5)103)67(81)109)99-69(111)52(21-14-24-85-79(82)83)93-73(115)57(28-45-33-84-37-90-45)96-71(113)55(26-43-31-87-50-19-12-9-16-47(43)50)92-62(106)34-89-68(110)54(25-42-30-86-49-18-11-8-15-46(42)49)95-74(116)58(29-63(107)108)97-70(112)53(22-23-61(80)105)94-72(114)56(98-77(119)64(38(2)3)101-75(60)117)27-44-32-88-51-20-13-10-17-48(44)51/h8-13,15-20,30-33,37-40,52-60,64-66,86-88,103H,7,14,21-29,34-36H2,1-6H3,(H2,80,105)(H2,81,109)(H,84,90)(H,89,110)(H,91,104)(H,92,106)(H,93,115)(H,94,114)(H,95,116)(H,96,113)(H,97,112)(H,98,119)(H,99,111)(H,100,120)(H,101,117)(H,102,118)(H,107,108)(H4,82,83,85)/t39-,40+,52-,53-,54-,55-,56+,57+,58+,59-,60-,64-,65-,66-/m0/s1
InChIKey: FLYCCQRIADFTOH-RHIYSSTNSA-N

Cross-matching ID

PubChem CID: 91933242
ChEBI ID: CHEMBL415601
TTD ID: D00CYF

Drug-Molecule Activity Atlas (DMA)^NEW

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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)

MIA Detail

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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.