Details of the Drug

General Information of Drug (ID: DMKNS10)

Drug Name	BIPHALIN
Synonyms	Biphalin; (Tyr-ala-gly-phe-NH2)2; D-Enk-O; Dala(2); D-ENK; Bis(tyr-ala-gly-phenh2)hydrazide; CHEMBL200199; 83916-01-2; (Tyrosyl-alanyl-glycyl-phenylalaninamide)dimer; Bis(tyrosyl-alanyl-glycyl-phenylalaninamide)hydrazide; L-Phenylalanine, N-(N-(N-L-tyrosyl-D-alanyl)glycyl)-, 2-(N-(N-(N-L-tyrosyl-D-alanyl)glycyl)-L-phenylalanyl)hydrazide; enkephalin dimer; AC1NUPQ3; BDBM21014; DTXSID80232802; ZINC150345473; LS-187519; LS-186863
Drug Type	Small molecular drug
Structure
Structure	3D MOL	2D MOL
#Ro5 Violations (Lipinski): 4	Molecular Weight (mw)	909
	Logarithm of the Partition Coefficient (xlogp)	1.4
	Rotatable Bond Count (rotbonds)	22
	Hydrogen Bond Donor Count (hbonddonor)	12
	Hydrogen Bond Acceptor Count (hbondacc)	12
Chemical Identifiers	Formula C46H56N10O10 IUPAC Name (2S)-2-amino-N-[(2R)-1-[[2-[[(2S)-1-[2-[(2S)-2-[[2-[[(2R)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]propanoyl]amino]acetyl]amino]-3-phenylpropanoyl]hydrazinyl]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-1-oxopropan-2-yl]-3-(4-hydroxyphenyl)propanamide Canonical SMILES C[C@H](C(=O)NCC(=O)N[C@@H](CC1=CC=CC=C1)C(=O)NNC(=O)[C@H](CC2=CC=CC=C2)NC(=O)CNC(=O)[C@@H](C)NC(=O)[C@H](CC3=CC=C(C=C3)O)N)NC(=O)[C@H](CC4=CC=C(C=C4)O)N InChI InChI=1S/C46H56N10O10/c1-27(51-43(63)35(47)21-31-13-17-33(57)18-14-31)41(61)49-25-39(59)53-37(23-29-9-5-3-6-10-29)45(65)55-56-46(66)38(24-30-11-7-4-8-12-30)54-40(60)26-50-42(62)28(2)52-44(64)36(48)22-32-15-19-34(58)20-16-32/h3-20,27-28,35-38,57-58H,21-26,47-48H2,1-2H3,(H,49,61)(H,50,62)(H,51,63)(H,52,64)(H,53,59)(H,54,60)(H,55,65)(H,56,66)/t27-,28-,35+,36+,37+,38+/m1/s1 InChIKey DESSEGDLRYOPTJ-VRANXALZSA-N
Cross-matching ID	PubChem CID 5487663 CAS Number 83916-01-2 TTD ID D0LX5D

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 mu (MOP)	TTKWM86	OPRM_HUMAN	Inhibitor	[2]

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Molecular Interaction Atlas (MIA)

MIA Detail

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Molecular Expression Atlas of This Drug

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)

MEA Detail

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References

1	The biological activity and metabolic stability of peptidic bifunctional compounds that are opioid receptor agonists and neurokinin-1 receptor anta... Bioorg Med Chem. 2009 Oct 15;17(20):7337-43.
2	Biological and conformational evaluation of bifunctional compounds for opioid receptor agonists and neurokinin 1 receptor antagonists possessing tw... J Med Chem. 2010 Aug 12;53(15):5491-501.