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Compound Detail

CHEMBL341119

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CC1(C)C2CC[C@@]1(CS(=O)(=O)N1CCC3(CC1)c1ccccc1-c1ccccc13)C(=O)C2
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL341119
Phase Preclinical
Structure Type MOL
InChI Key SAPTTXKTAFFIET-MLARANPPSA-N
0
Targets
0
Activities
0
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

449.6
MW (Da)
4.77
ALogP
3
HBA
0
HBD
54.5
PSA (Ų)
0.68
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C27H31NO3S
MW 449.62
Aromatic Rings 2
Heavy Atoms 32
NP-Likeness 0.03

Literature References

PubMed DOI Target Context # Activities
1331449 10.1021/jm00099a020 Vasopressin receptor 2
1331449 10.1021/jm00099a020 Oxytocin receptor 1

Data from ChEMBL 36 via Core Engine