Details of the Drug

General Information of Drug (ID: DMAPX9G)

Drug Name

Bip-tyr-thr-pro-lys-thr(obzl)-gly

Synonyms

CHEMBL428483; bip-tyr-thr-pro-lys-thr(obzl)-gly

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)

1066.2

Logarithm of the Partition Coefficient (xlogp)

-2.9

Rotatable Bond Count (rotbonds)

29

Hydrogen Bond Donor Count (hbonddonor)

12

Hydrogen Bond Acceptor Count (hbondacc)

16

Chemical Identifiers

Formula: C55H71N9O13
IUPAC Name: (2S)-2-amino-3-[4-[4-[(2S)-2-amino-3-[[(2S)-1-[[(2S,3R)-1-[(2S)-2-[[(2S)-6-amino-1-[[(2S,3R)-1-(carboxymethylamino)-1-oxo-3-phenylmethoxybutan-2-yl]amino]-1-oxohexan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-hydroxy-1-oxobutan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-oxopropyl]phenyl]phenyl]propanoic acid
Canonical SMILES: C[C@H]([C@@H](C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCCN)C(=O)N[C@@H]([C@@H](C)OCC2=CC=CC=C2)C(=O)NCC(=O)O)NC(=O)[C@H](CC3=CC=C(C=C3)O)NC(=O)[C@H](CC4=CC=C(C=C4)C5=CC=C(C=C5)C[C@@H](C(=O)O)N)N)O
InChI: InChI=1S/C55H71N9O13/c1-32(65)47(54(74)64-26-8-12-45(64)52(72)60-43(11-6-7-25-56)50(70)63-48(53(73)59-30-46(67)68)33(2)77-31-37-9-4-3-5-10-37)62-51(71)44(29-36-17-23-40(66)24-18-36)61-49(69)41(57)27-34-13-19-38(20-14-34)39-21-15-35(16-22-39)28-42(58)55(75)76/h3-5,9-10,13-24,32-33,41-45,47-48,65-66H,6-8,11-12,25-31,56-58H2,1-2H3,(H,59,73)(H,60,72)(H,61,69)(H,62,71)(H,63,70)(H,67,68)(H,75,76)/t32-,33-,41+,42+,43+,44+,45+,47+,48+/m1/s1
InChIKey: WVGBZWZFWUOODF-QHLFIVFVSA-N

Cross-matching ID

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

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
Dopamine transporter (DAT)	DTT	SLC6A3	1.08E-03	-3.08	-1.99

Molecular Expression Atlas (MEA)

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References

1	Development of peptidic dopamine transporter inhibitors via aromatic modification-mediated conformational restriction. J Med Chem. 2006 Jul 13;49(14):4048-51.