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Compound Detail

CHEMBL3980936

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O=C(N[C@@H](Cc1ccc(Br)cc1)C(=O)NS(=O)(=O)c1ccc(Cl)c([N+](=O)[O-])c1)[C@@H]1C[C@H](Oc2ccc(-c3ccccc3)cc2)CN1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3980936
Phase Preclinical
Structure Type MOL
InChI Key GNISKVZLIFBWEM-FMYROPPKSA-N
0
Targets
0
Activities
0
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

728.0
MW (Da)
5.02
ALogP
8
HBA
3
HBD
156.7
PSA (Ų)
0.14
QED
2
Ro5 Violations
11
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C32H28BrClN4O7S
MW 728.02
Aromatic Rings 4
Heavy Atoms 46
NP-Likeness -0.85

Literature References

PubMed DOI Target Context # Activities
27810438 10.1016/j.bmc.2016.10.020 Induced myeloid leukemia cell differentiation protein Mcl-1 1

Data from ChEMBL 36 via Core Engine