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Compound Detail

CHEMBL5075292

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CC(C)C[C@@H]1NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](N)C/C=C\C[C@@H](C(=O)N[C@@H](CCCCN)C(=O)NCC(=O)N2CCC[C@H]2C(=O)N[C@@H](C)C(=O)O)NC(=O)[C@H](CO)NC1=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5075292
Phase Preclinical
Structure Type MOL
InChI Key SMXPXITVAXJHON-JUKBWLSYSA-N
0
Targets
0
Activities
0
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

894.0
MW (Da)
-4.79
ALogP
13
HBA
14
HBD
395.5
PSA (Ų)
0.03
QED
3
Ro5 Violations
19
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C39H67N13O11
MW 894.04
Aromatic Rings 0
Heavy Atoms 63
NP-Likeness 0.34

Literature References

PubMed DOI Target Context # Activities
34982553 10.1021/acs.jmedchem.1c01708 Apelin receptor 1

Data from ChEMBL 36 via Core Engine