KC-12615   

GtoPdb Ligand ID: 6507

Compound class: Synthetic organic
Comment: Drug produced by metabolic conversion of daglutril prodrug
2D Structure
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Physico-chemical Properties
Hydrogen bond acceptors 8
Hydrogen bond donors 3
Rotatable bonds 11
Topological polar surface area 124.01
Molecular weight 506.24
XLogP 4.04
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
Canonical SMILES OC(=O)CN1C(=O)C(CCc2c1cccc2)NC(=O)C1(CCCC1)CC(C(=O)O)CCc1ccccc1
Isomeric SMILES OC(=O)CN1C(=O)[C@H](CCc2c1cccc2)NC(=O)C1(CCCC1)C[C@H](C(=O)O)CCc1ccccc1
InChI InChI=1S/C29H34N2O6/c32-25(33)19-31-24-11-5-4-10-21(24)14-15-23(26(31)34)30-28(37)29(16-6-7-17-29)18-22(27(35)36)13-12-20-8-2-1-3-9-20/h1-5,8-11,22-23H,6-7,12-19H2,(H,30,37)(H,32,33)(H,35,36)/t22-,23+/m1/s1
InChI Key RSRHEOWMSRYTNB-PKTZIBPZSA-N
Classification
Compound class Synthetic organic
Prodrug daglutril
IUPAC Name
(2R)-2-[[1-[[(3S)-1-(carboxymethyl)-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]carbamoyl]cyclopentyl]methyl]-4-phenylbutanoic acid
Database Links
GtoPdb PubChem SID 178103121
PubChem CID 6918344
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