MLN-4760   Click here for help

GtoPdb Ligand ID: 7866

Synonyms: MLN 4760 | MLN4760
PDB Ligand
Compound class: Synthetic organic
Comment: ACE2 inhibitor used for animal functional studies.
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 6
Hydrogen bond donors 3
Rotatable bonds 10
Topological polar surface area 104.45
Molecular weight 427.11
XLogP 3.73
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
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Canonical SMILES CC(CC(C(=O)O)NC(C(=O)O)Cc1cncn1Cc1cc(Cl)cc(c1)Cl)C
Isomeric SMILES CC(C[C@@H](C(=O)O)N[C@H](C(=O)O)Cc1cncn1Cc1cc(Cl)cc(c1)Cl)C
InChI InChI=1S/C19H23Cl2N3O4/c1-11(2)3-16(18(25)26)23-17(19(27)28)7-15-8-22-10-24(15)9-12-4-13(20)6-14(21)5-12/h4-6,8,10-11,16-17,23H,3,7,9H2,1-2H3,(H,25,26)(H,27,28)/t16-,17-/m0/s1
InChI Key NTCCRGGIJNDEAB-IRXDYDNUSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
(2S)-2-[[(2S)-3-[3-[(3,5-dichlorophenyl)methyl]imidazol-4-yl]-1-hydroxy-1-oxopropan-2-yl]amino]-4-methylpentanoic acid
Synonyms Click here for help
MLN 4760 | MLN4760
Database Links Click here for help
CAS Registry No. 305335-31-3 (source: Scifinder)
ChEMBL Ligand CHEMBL429844
GtoPdb PubChem SID 223366196
PubChem CID 448281
RCSB PDB Ligand XX5
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SynPHARM 80713 (in complex with Angiotensin-converting enzyme 2)