Details of the Drug

General Information of Drug (ID: DM39UMT)

Drug Name

Cyclo[DAsp7,Lys10]N/OFQ(1-13)NH2

Synonyms

CHEMBL1162358

Indication

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

3D MOL

2D MOL

#Ro5 Violations (Lipinski): 5

Molecular Weight (mw)

1448.7

Logarithm of the Partition Coefficient (xlogp)

-6.6

Rotatable Bond Count (rotbonds)

40

Hydrogen Bond Donor Count (hbonddonor)

22

Hydrogen Bond Acceptor Count (hbondacc)

20

Chemical Identifiers

Formula: C65H105N23O15
IUPAC Name: (3S,6S,9S,17S)-3-(4-aminobutyl)-9-[[2-[[(2S,3R)-2-[[(2S)-2-[[2-[[2-[[(2S)-2-amino-3-phenylpropanoyl]amino]acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-3-hydroxybutanoyl]amino]acetyl]amino]-N-[(2S)-1-[[(2S)-5-(diaminomethylideneamino)-1-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]-6-[3-(diaminomethylideneamino)propyl]-2,5,8,11-tetraoxo-1,4,7,12-tetrazacycloheptadecane-17-carboxamide
Canonical SMILES: C[C@H]([C@@H](C(=O)NCC(=O)N[C@H]1CC(=O)NCCCC[C@H](NC(=O)[C@@H](NC(=O)[C@@H](NC1=O)CCCN=C(N)N)CCCCN)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCCCN)C(=O)N)NC(=O)[C@H](CC2=CC=CC=C2)NC(=O)CNC(=O)CNC(=O)[C@H](CC3=CC=CC=C3)N)O
InChI: InChI=1S/C65H105N23O15/c1-37(55(95)84-45(24-15-29-75-64(70)71)58(98)83-42(54(69)94)21-9-12-26-66)80-57(97)43-23-11-14-28-74-49(90)33-48(61(101)87-46(25-16-30-76-65(72)73)60(100)86-44(59(99)85-43)22-10-13-27-67)82-52(93)36-79-63(103)53(38(2)89)88-62(102)47(32-40-19-7-4-8-20-40)81-51(92)35-77-50(91)34-78-56(96)41(68)31-39-17-5-3-6-18-39/h3-8,17-20,37-38,41-48,53,89H,9-16,21-36,66-68H2,1-2H3,(H2,69,94)(H,74,90)(H,77,91)(H,78,96)(H,79,103)(H,80,97)(H,81,92)(H,82,93)(H,83,98)(H,84,95)(H,85,99)(H,86,100)(H,87,101)(H,88,102)(H4,70,71,75)(H4,72,73,76)/t37-,38+,41-,42-,43-,44-,45-,46-,47-,48-,53-/m0/s1
InChIKey: MUJYKGBDMXOPCE-CFUMCULZSA-N