Details of the Drug

General Information of Drug (ID: DMBTV20)

Drug Name

PMID19899765C22

Synonyms

GTPL6562; BDBM50303326

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 is unavailable

2D MOL

#Ro5 Violations (Lipinski): 3

Molecular Weight (mw)

667.7

Logarithm of the Partition Coefficient (xlogp)

5.2

Rotatable Bond Count (rotbonds)

16

Hydrogen Bond Donor Count (hbonddonor)

5

Hydrogen Bond Acceptor Count (hbondacc)

7

Chemical Identifiers

Formula: C37H38N3O7P
IUPAC Name: (2S)-2-[[2-benzyl-3-[hydroxy-[(1R)-2-phenyl-1-(phenylmethoxycarbonylamino)ethyl]phosphoryl]propanoyl]amino]-3-(1H-indol-3-yl)propanoic acid
Canonical SMILES: C1=CC=C(C=C1)C[C@H](NC(=O)OCC2=CC=CC=C2)P(=O)(CC(CC3=CC=CC=C3)C(=O)N[C@@H](CC4=CNC5=CC=CC=C54)C(=O)O)O
InChI: InChI=1S/C37H38N3O7P/c41-35(39-33(36(42)43)22-29-23-38-32-19-11-10-18-31(29)32)30(20-26-12-4-1-5-13-26)25-48(45,46)34(21-27-14-6-2-7-15-27)40-37(44)47-24-28-16-8-3-9-17-28/h1-19,23,30,33-34,38H,20-22,24-25H2,(H,39,41)(H,40,44)(H,42,43)(H,45,46)/t30?,33-,34+/m0/s1
InChIKey: WWTBZEKOSBFBEM-SPWPXUSOSA-N

Cross-matching ID

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Endothelin-converting enzyme 1 (ECE1)	TTQ9RYT	ECE1_HUMAN	Inhibitor	[1]

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Molecular Interaction Atlas (MIA)

Jump to Detail Molecular Interaction Atlas of This Drug

References

1	Phosphinic tripeptides as dual angiotensin-converting enzyme C-domain and endothelin-converting enzyme-1 inhibitors. J Med Chem. 2010 Jan 14;53(1):208-20.