Details of the Drug

General Information of Drug (ID: DMIRD8S)

Drug Name

BENZOYL-TYROSINE-ALANINE-METHYL KETONE

Synonyms

benzoyl-tyrosine-alanine-methyl ketone

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): 0

Molecular Weight (mw)

384.4

Logarithm of the Partition Coefficient (xlogp)

1.6

Rotatable Bond Count (rotbonds)

9

Hydrogen Bond Donor Count (hbonddonor)

3

Hydrogen Bond Acceptor Count (hbondacc)

5

Chemical Identifiers

Formula: C21H24N2O5
IUPAC Name: benzyl N-[(2S)-3-(4-hydroxyphenyl)-1-oxo-1-[[(2S)-3-oxobutan-2-yl]amino]propan-2-yl]carbamate
Canonical SMILES: C[C@@H](C(=O)C)NC(=O)[C@H](CC1=CC=C(C=C1)O)NC(=O)OCC2=CC=CC=C2
InChI: InChI=1S/C21H24N2O5/c1-14(15(2)24)22-20(26)19(12-16-8-10-18(25)11-9-16)23-21(27)28-13-17-6-4-3-5-7-17/h3-11,14,19,25H,12-13H2,1-2H3,(H,22,26)(H,23,27)/t14-,19-/m0/s1
InChIKey: CLDDOKCDXBMMKZ-LIRRHRJNSA-N

Cross-matching ID

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

Molecular Interaction Atlas (MIA)

Jump to Detail Molecular Interaction Atlas of This Drug

References

1	The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42.