Details of the Drug

General Information of Drug (ID: DMVFAD5)

Drug Name

L-Tryptophan-L-aspartic acid

Synonyms

H-TRP-ASP-OH; 71835-78-4; CHEMBL476008; CHEBI:74868; L-TRYPTOPHYL-L-ASPARTIC ACID; (S)-2-((S)-2-Amino-3-(1H-indol-3-yl)Propanamido)succinic acid; Tryptophyl-Aspartate; tryptophylaspartic acid; L-Tryptophan-L-aspartic acid; L-Trp-L-Asp; SCHEMBL10434701; CTK7I5235; WD; ZINC2556664; BDBM50266632

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): 1

Molecular Weight (mw)

319.31

Logarithm of the Partition Coefficient (xlogp)

-2.8

Rotatable Bond Count (rotbonds)

7

Hydrogen Bond Donor Count (hbonddonor)

5

Hydrogen Bond Acceptor Count (hbondacc)

6

Chemical Identifiers

Formula: C15H17N3O5
IUPAC Name: (2S)-2-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]butanedioic acid
Canonical SMILES: C1=CC=C2C(=C1)C(=CN2)C[C@@H](C(=O)N[C@@H](CC(=O)O)C(=O)O)N
InChI: InChI=1S/C15H17N3O5/c16-10(14(21)18-12(15(22)23)6-13(19)20)5-8-7-17-11-4-2-1-3-9(8)11/h1-4,7,10,12,17H,5-6,16H2,(H,18,21)(H,19,20)(H,22,23)/t10-,12-/m0/s1
InChIKey: PEEAINPHPNDNGE-JQWIXIFHSA-N

Cross-matching ID

PubChem CID: 7019108
ChEBI ID: CHEBI:74868
TTD ID: D06UVY

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
PPAR-gamma messenger RNA (PPARG mRNA)	TTT2SVW	PPARG_HUMAN	Inhibitor	[1]

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Molecular Interaction Atlas (MIA)

MIA Detail

Jump to Detail Molecular Interaction Atlas of This Drug

References

1	Tryptophan-containing dipeptide derivatives as potent PPARgamma antagonists: design, synthesis, biological evaluation, and molecular modeling. Eur J Med Chem. 2008 Dec;43(12):2699-716.