Details of the Drug

General Information of Drug (ID: DMLQ3PR)

Drug Name

Tyr-Pro-Phe-D-2-Nal-NH2

Synonyms

CHEMBL375070; Tyr-Pro-Phe-D-2-Nal-NH2

Indication

Disease Entry	ICD 11	Status	REF
Discovery agent	N.A.	Investigative	[1]
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Drug Type

Small molecular drug

Structure

3D MOL

2D MOL

#Ro5 Violations (Lipinski): 2

Molecular Weight (mw)

621.7

Logarithm of the Partition Coefficient (xlogp)

3.8

Rotatable Bond Count (rotbonds)

12

Hydrogen Bond Donor Count (hbonddonor)

5

Hydrogen Bond Acceptor Count (hbondacc)

6

Chemical Identifiers

Formula: C36H39N5O5
IUPAC Name: (2S)-1-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]-N-[(2S)-1-[[(2R)-1-amino-3-naphthalen-2-yl-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]pyrrolidine-2-carboxamide
Canonical SMILES: C1C[C@H](N(C1)C(=O)[C@H](CC2=CC=C(C=C2)O)N)C(=O)N[C@@H](CC3=CC=CC=C3)C(=O)N[C@H](CC4=CC5=CC=CC=C5C=C4)C(=O)N
InChI: InChI=1S/C36H39N5O5/c37-29(20-24-13-16-28(42)17-14-24)36(46)41-18-6-11-32(41)35(45)40-31(21-23-7-2-1-3-8-23)34(44)39-30(33(38)43)22-25-12-15-26-9-4-5-10-27(26)19-25/h1-5,7-10,12-17,19,29-32,42H,6,11,18,20-22,37H2,(H2,38,43)(H,39,44)(H,40,45)/t29-,30+,31-,32-/m0/s1
InChIKey: UHSIKTZSFPWTDC-RACKDBBVSA-N