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Compound Detail

CHEMBL1169425

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N=C(NCCC[C@@H](N)C(=O)N1C[C@H](NC(=O)C(F)(F)F)C[C@@H]1C(N)=O)N[N+](=O)[O-].O=C(O)C(F)(F)F
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1169425
Phase Preclinical
Structure Type MOL
InChI Key ACYLIFPBFUINEM-QTPPMTSNSA-N
Parent Compound CHEMBL1200257
Active Moiety CHEMBL1200257
0
Targets
0
Activities
0
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

426.4
MW (Da)
-2.47
ALogP
7
HBA
6
HBD
209.6
PSA (Ų)
0.08
QED
1
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C15H22F6N8O7
MW 540.38
Aromatic Rings 0
Heavy Atoms 29
NP-Likeness -0.29

Literature References

PubMed DOI Target Context # Activities
14736250 10.1021/jm030297m Nitric oxide synthase 3 1

Data from ChEMBL 36 via Core Engine