Details of the Drug

General Information of Drug (ID: DM23GCK)

Drug Name

[Dcp1]Dyn A(1-11)-NH2

Synonyms

CHEMBL412997; [Dcp1]Dyn A(1-11)-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): 4

Molecular Weight (mw)

1564.9

Logarithm of the Partition Coefficient (xlogp)

-1

Rotatable Bond Count (rotbonds)

49

Hydrogen Bond Donor Count (hbonddonor)

20

Hydrogen Bond Acceptor Count (hbondacc)

18

Chemical Identifiers

Formula: C75H117N23O14
IUPAC Name: (2S)-1-[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[2-[[(2S)-2-[3-(4-carbamoyl-2,6-dimethylphenyl)propanoylamino]-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]-N-[(2S)-1,6-diamino-1-oxohexan-2-yl]pyrrolidine-2-carboxamide
Canonical SMILES: CC[C@H](C)[C@@H](C(=O)N[C@@H](CCCN=C(N)N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCCN)C(=O)N)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC2=CC=CC=C2)NC(=O)CNC(=O)CNC(=O)[C@H](CC3=CC=C(C=C3)O)NC(=O)CCC4=C(C=C(C=C4C)C(=O)N)C
InChI: InChI=1S/C75H117N23O14/c1-7-43(4)62(71(111)95-54(22-15-33-87-75(83)84)72(112)98-34-16-23-58(98)70(110)92-51(64(78)104)19-11-12-30-76)97-67(107)53(21-14-32-86-74(81)82)93-66(106)52(20-13-31-85-73(79)80)94-68(108)55(35-42(2)3)96-69(109)57(38-46-17-9-8-10-18-46)91-61(102)41-88-60(101)40-89-65(105)56(39-47-24-26-49(99)27-25-47)90-59(100)29-28-50-44(5)36-48(63(77)103)37-45(50)6/h8-10,17-18,24-27,36-37,42-43,51-58,62,99H,7,11-16,19-23,28-35,38-41,76H2,1-6H3,(H2,77,103)(H2,78,104)(H,88,101)(H,89,105)(H,90,100)(H,91,102)(H,92,110)(H,93,106)(H,94,108)(H,95,111)(H,96,109)(H,97,107)(H4,79,80,85)(H4,81,82,86)(H4,83,84,87)/t43-,51-,52-,53-,54-,55-,56-,57-,58-,62-/m0/s1
InChIKey: YPSMIMXFFGKHRC-DJQAJQEISA-N

Cross-matching ID

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Opioid receptor delta (OPRD1)	TT27RFC	OPRD_HUMAN	Inhibitor	[1]
Opioid receptor kappa (OPRK1)	TTQW87Y	OPRK_HUMAN	Inhibitor	[1]
Opioid receptor mu (MOP)	TTKWM86	OPRM_HUMAN	Inhibitor	[1]

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Molecular Interaction Atlas (MIA)

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Molecular Expression Atlas of This Drug

The Studied Disease

Discovery agent

ICD Disease Classification

N.A.

Molecule Name	Molecule Type	Gene Name	p-value	Fold-Change	Z-score
Opioid receptor mu (MOP)	DTT	OPRM1	5.94E-01	-0.02	-0.17
Opioid receptor delta (OPRD1)	DTT	OPRD1	5.52E-01	0.03	0.23

Molecular Expression Atlas (MEA)

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References

1	Replacement of the N-terminal tyrosine residue in opioid peptides with 3-(2,6-dimethyl-4-carbamoylphenyl)propanoic acid (Dcp) results in novel opio... J Med Chem. 2006 Aug 24;49(17):5382-5.