Details of the Drug

General Information of Drug (ID: DM4FSXK)

Drug Name

Bip-tyr(3bzl)-thr-pro-lys-thr

Synonyms

CHEMBL385983; bip-tyr(3bzl)-thr-pro-lys-thr

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)

1009.2

Logarithm of the Partition Coefficient (xlogp)

-2.4

Rotatable Bond Count (rotbonds)

26

Hydrogen Bond Donor Count (hbonddonor)

12

Hydrogen Bond Acceptor Count (hbondacc)

15

Chemical Identifiers

Formula: C53H68N8O12
IUPAC Name: (2S,3R)-2-[[(2S)-6-amino-2-[[(2S)-1-[(2S,3R)-2-[[(2S)-2-[[(2S)-2-amino-3-[4-[4-[(2S)-2-amino-2-carboxyethyl]phenyl]phenyl]propanoyl]amino]-3-(3-benzyl-4-hydroxyphenyl)propanoyl]amino]-3-hydroxybutanoyl]pyrrolidine-2-carbonyl]amino]hexanoyl]amino]-3-hydroxybutanoic 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)O)C(=O)O)NC(=O)[C@H](CC2=CC(=C(C=C2)O)CC3=CC=CC=C3)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/C53H68N8O12/c1-30(62)45(51(69)61-24-8-12-43(61)50(68)57-41(11-6-7-23-54)48(66)60-46(31(2)63)53(72)73)59-49(67)42(29-35-17-22-44(64)38(26-35)25-32-9-4-3-5-10-32)58-47(65)39(55)27-33-13-18-36(19-14-33)37-20-15-34(16-21-37)28-40(56)52(70)71/h3-5,9-10,13-22,26,30-31,39-43,45-46,62-64H,6-8,11-12,23-25,27-29,54-56H2,1-2H3,(H,57,68)(H,58,65)(H,59,67)(H,60,66)(H,70,71)(H,72,73)/t30-,31-,39+,40+,41+,42+,43+,45+,46+/m1/s1
InChIKey: VGTTXQUWJIRLOZ-PMDNFMOISA-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.