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Compound Detail

CHEMBL198430

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COc1ccc(-c2ccc(S(=O)(=O)N(CC(=O)/N=N/c3c(O)[nH]c4ccccc34)c3ccc(C)cc3)cc2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL198430
Phase Preclinical
Structure Type MOL
InChI Key SKBQLCRGDXNOHJ-ULIFNZDWSA-N
0
Targets
0
Activities
0
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

554.6
MW (Da)
6.36
ALogP
6
HBA
2
HBD
124.4
PSA (Ų)
0.22
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 C30H26N4O5S
MW 554.63
Aromatic Rings 5
Heavy Atoms 40
NP-Likeness -1.05

Literature References

PubMed DOI Target Context # Activities
16302826 10.1021/jm050645f Oxytocin receptor 1
16302826 10.1021/jm050645f Vasopressin V1a receptor 1
16302826 10.1021/jm050645f Unchecked 1

Data from ChEMBL 36 via Core Engine