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Compound Detail

CHEMBL3558556

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CC[C@@H]1C[N+]2(Cc3ccc([N+](=O)[O-])cc3)CC[C@@]34c5ccccc5N5/C=C6/[C@H]7C[C@H]8[C@@]9(CC[N+]8(Cc8ccc([N+](=O)[O-])cc8)C[C@H]7CC)c7ccccc7N(/C=C(/[C@H]1C[C@@H]32)[C@H]54)[C@@H]69
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3558556
Phase Preclinical
Structure Type MOL
InChI Key INEXDFNNPUNNJK-UTTCWRBNSA-N
0
Targets
0
Activities
0
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

829.1
MW (Da)
9.54
ALogP
6
HBA
0
HBD
92.8
PSA (Ų)
0.10
QED
2
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C52H56N6O4+2
MW 829.06
Aromatic Rings 4
Heavy Atoms 62
NP-Likeness 0.49

Data from ChEMBL 36 via Core Engine