Details of the Drug

General Information of Drug (ID: DMWD5RK)

Drug Name

Cyclo-[Asp6,Lys10]N/OFQ(1-13)NH2

Synonyms

CHEMBL1162357

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)

1462.7

Logarithm of the Partition Coefficient (xlogp)

-5.6

Rotatable Bond Count (rotbonds)

38

Hydrogen Bond Donor Count (hbonddonor)

22

Hydrogen Bond Acceptor Count (hbondacc)

20

Chemical Identifiers

Formula: C66H107N23O15
IUPAC Name: (3S,6S,9S,12S,20S)-3-(4-aminobutyl)-12-[[(2S,3R)-2-[[(2S)-2-[[2-[[2-[[(2S)-2-amino-3-phenylpropanoyl]amino]acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-3-hydroxybutanoyl]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]-9-methyl-2,5,8,11,14-pentaoxo-1,4,7,10,15-pentazacycloicosane-20-carboxamide
Canonical SMILES: C[C@H]1C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CCCCNC(=O)C[C@@H](C(=O)N1)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CC2=CC=CC=C2)NC(=O)CNC(=O)CNC(=O)[C@H](CC3=CC=CC=C3)N)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCCCN)C(=O)N)CCCCN)CCCN=C(N)N
InChI: InChI=1S/C66H107N23O15/c1-37(55(95)84-46(25-16-30-76-65(71)72)59(99)83-43(54(70)94)22-10-13-27-67)80-58(98)44-24-12-15-29-75-50(91)34-49(62(102)81-38(2)56(96)85-47(26-17-31-77-66(73)74)61(101)87-45(60(100)86-44)23-11-14-28-68)88-64(104)53(39(3)90)89-63(103)48(33-41-20-8-5-9-21-41)82-52(93)36-78-51(92)35-79-57(97)42(69)32-40-18-6-4-7-19-40/h4-9,18-21,37-39,42-49,53,90H,10-17,22-36,67-69H2,1-3H3,(H2,70,94)(H,75,91)(H,78,92)(H,79,97)(H,80,98)(H,81,102)(H,82,93)(H,83,99)(H,84,95)(H,85,96)(H,86,100)(H,87,101)(H,88,104)(H,89,103)(H4,71,72,76)(H4,73,74,77)/t37-,38-,39+,42-,43-,44-,45-,46-,47-,48-,49-,53-/m0/s1
InChIKey: QRTPPIOAYQKBJN-WYNMOEERSA-N