daglutril   Click here for help

GtoPdb Ligand ID: 6506

Synonyms: SLV 306 | SLV-306 | SLV306
Compound class: Synthetic organic
Comment: This compound is a prodrug for a dual endothelin converting enzyme/neutral endopeptidase inhibitor.
2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 8
Hydrogen bond donors 2
Rotatable bonds 13
Topological polar surface area 113.01
Molecular weight 534.27
XLogP 4.78
No. Lipinski's rules broken 1
SMILES / InChI / InChIKey
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Canonical SMILES CCOC(=O)C(CC1(CCCC1)C(=O)NC1CCc2c(N(C1=O)CC(=O)O)cccc2)CCc1ccccc1
Isomeric SMILES CCOC(=O)[C@@H](CC1(CCCC1)C(=O)N[C@H]1CCc2c(N(C1=O)CC(=O)O)cccc2)CCc1ccccc1
InChI InChI=1S/C31H38N2O6/c1-2-39-29(37)24(15-14-22-10-4-3-5-11-22)20-31(18-8-9-19-31)30(38)32-25-17-16-23-12-6-7-13-26(23)33(28(25)36)21-27(34)35/h3-7,10-13,24-25H,2,8-9,14-21H2,1H3,(H,32,38)(H,34,35)/t24-,25+/m1/s1
InChI Key XMQODGUTLZXUGZ-RPBOFIJWSA-N
Classification Click here for help
Compound class Synthetic organic
Is prodrug? Yes
Active form KC-12615
IUPAC Name Click here for help
2-[(3S)-3-[[1-[(2R)-2-ethoxycarbonyl-4-phenylbutyl]cyclopentanecarbonyl]amino]-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl]acetic acid
International Nonproprietary Names Click here for help
INN number INN
8351 daglutril
Synonyms Click here for help
SLV 306 | SLV-306 | SLV306
Database Links Click here for help
CAS Registry No. 182821-27-8 (source: PubChem)
DrugBank Ligand DB05796
GtoPdb PubChem SID 178103120
PubChem CID 3038505
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