Details of the Drug

General Information of Drug (ID: DMHJEQL)

Drug Name

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

Synonyms

CHEMBL507269; [Asp6,Lys10]N/OFQ(1-13)NH2

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)

1480.7

Logarithm of the Partition Coefficient (xlogp)

-8.9

Rotatable Bond Count (rotbonds)

52

Hydrogen Bond Donor Count (hbonddonor)

23

Hydrogen Bond Acceptor Count (hbondacc)

22

Chemical Identifiers

Formula: C66H109N23O16
IUPAC Name: (3S)-4-[[(2S)-1-[[(2S)-1-[[(2S)-6-amino-1-[[(2S)-6-amino-1-[[(2S)-1-[[(2S)-5-(diaminomethylideneamino)-1-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxohexan-2-yl]amino]-1-oxohexan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-[[(2S,3R)-2-[[(2S)-2-[[2-[[2-[[(2S)-2-amino-3-phenylpropanoyl]amino]acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-3-hydroxybutanoyl]amino]-4-oxobutanoic acid
Canonical SMILES: C[C@H]([C@@H](C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](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](CC1=CC=CC=C1)NC(=O)CNC(=O)CNC(=O)[C@H](CC2=CC=CC=C2)N)O
InChI: InChI=1S/C66H109N23O16/c1-37(55(96)84-46(25-16-30-76-65(72)73)59(100)83-43(54(71)95)22-10-13-27-67)80-58(99)44(23-11-14-28-68)86-60(101)45(24-12-15-29-69)87-61(102)47(26-17-31-77-66(74)75)85-56(97)38(2)81-62(103)49(34-52(93)94)88-64(105)53(39(3)90)89-63(104)48(33-41-20-8-5-9-21-41)82-51(92)36-78-50(91)35-79-57(98)42(70)32-40-18-6-4-7-19-40/h4-9,18-21,37-39,42-49,53,90H,10-17,22-36,67-70H2,1-3H3,(H2,71,95)(H,78,91)(H,79,98)(H,80,99)(H,81,103)(H,82,92)(H,83,100)(H,84,96)(H,85,97)(H,86,101)(H,87,102)(H,88,105)(H,89,104)(H,93,94)(H4,72,73,76)(H4,74,75,77)/t37-,38-,39+,42-,43-,44-,45-,46-,47-,48-,49-,53-/m0/s1
InChIKey: WSFUYLTYXFNGET-WYNMOEERSA-N