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Compound Detail

CHEMBL5080646

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COc1ccc(Oc2ccccc2-c2ccsc2S(=O)(=O)N2CCN(C(=S)Nc3ccc([N+](=O)[O-])cc3)CC2)cc1OC
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5080646
Phase Preclinical
Structure Type MOL
InChI Key ZCSVNVVILKOABU-UHFFFAOYSA-N
0
Targets
0
Activities
0
Assay Types
0
PK Parameters
7
Publications
0
Known Names

Molecular Properties

640.8
MW (Da)
5.84
ALogP
9
HBA
1
HBD
123.5
PSA (Ų)
0.14
QED
2
Ro5 Violations
9
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C29H28N4O7S3
MW 640.77
Aromatic Rings 4
Heavy Atoms 43
NP-Likeness -1.45

Literature References

PubMed DOI Target Context # Activities
34228434 10.1021/acs.jmedchem.1c00690 HeLa 1
34228434 10.1021/acs.jmedchem.1c00690 HL-60 1
34228434 10.1021/acs.jmedchem.1c00690 RS4-11 1
34228434 10.1021/acs.jmedchem.1c00690 HEK-293T 1
34228434 10.1021/acs.jmedchem.1c00690 Bcl-2-like protein 1 1
34228434 10.1021/acs.jmedchem.1c00690 Apoptosis regulator Bcl-2 1
34228434 10.1021/acs.jmedchem.1c00690 Induced myeloid leukemia cell differentiation protein Mcl-1 1

Data from ChEMBL 36 via Core Engine