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Compound Detail

CHEMBL4075607

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CCCC[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@@H](N)CCN(S(=O)(=O)c2ccccc2[N+](=O)[O-])C/C=C\C[C@@H](C(=O)O)NC(=O)[C@@H]2CCCN2C1=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4075607
Phase Preclinical
Structure Type MOL
InChI Key TYTQFDIMDSJOOT-HMPBUWNMSA-N
0
Targets
0
Activities
0
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

719.8
MW (Da)
0.49
ALogP
10
HBA
4
HBD
242.7
PSA (Ų)
0.17
QED
1
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C32H45N7O10S
MW 719.82
Aromatic Rings 1
Heavy Atoms 50
NP-Likeness -0.21

Literature References

PubMed DOI Target Context # Activities
29461833 10.1021/acs.jmedchem.7b01353 Apelin receptor 1

Data from ChEMBL 36 via Core Engine