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Compound Detail

CHEMBL2369020

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C=CC[C@@H](CC/C(C)=C/C=C/CC/C=C\[C@@H]1CSC([C@@H]2C[C@@H]2C)=N1)OC(=O)c1ccccc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2369020
Phase Preclinical
Structure Type MOL
InChI Key WHWBXBQXGSMKPN-CHGSQCMHSA-N
0
Targets
0
Activities
0
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

463.7
MW (Da)
7.58
ALogP
4
HBA
0
HBD
38.7
PSA (Ų)
0.13
QED
1
Ro5 Violations
13
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C29H37NO2S
MW 463.69
Aromatic Rings 1
Heavy Atoms 33
NP-Likeness 1.82

Literature References

PubMed DOI Target Context # Activities
11960501 10.1021/jm0105171 A2780 1
11960501 10.1021/jm0105171 Tubulin 1
11960501 10.1021/jm0105171 MCF7 1

Data from ChEMBL 36 via Core Engine