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Compound Detail

CHEMBL3234455

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CC(=O)NCCCC[C@H](NC(=O)Cc1csc(=N)n1C)C(=O)N[C@@H](Cc1cn(Cc2ccccc2)c[n+]1C)C(=O)NC1CCN(C)CC1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C([O-])C(F)(F)F
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3234455
Phase Preclinical
Structure Type MOL
InChI Key UOWYNKTUMKVAFW-BPTUYQQTSA-N
Parent Compound CHEMBL3306245
Active Moiety CHEMBL3306245
0
Targets
0
Activities
0
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

680.9
MW (Da)
0.51
ALogP
9
HBA
5
HBD
157.2
PSA (Ų)
0.11
QED
1
Ro5 Violations
16
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C40H52F9N9O10S
MW 1021.96
Aromatic Rings 3
Heavy Atoms 48
NP-Likeness -0.53

Literature References

PubMed DOI Target Context # Activities
24625069 10.1021/jm401789v Apelin receptor 1

Data from ChEMBL 36 via Core Engine