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Compound Detail

CHEMBL371288

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CC(C)(C)OC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H]1CC[C@@H]2SC[C@@H](C(=O)N[C@H](Cc3ccccc3)C(N)=O)N2C1=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL371288
Phase Preclinical
Structure Type MOL
InChI Key BCTNVHYDCBUXNU-YUDMECHNSA-N
0
Targets
0
Activities
0
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

648.8
MW (Da)
2.37
ALogP
7
HBA
5
HBD
175.7
PSA (Ų)
0.22
QED
1
Ro5 Violations
10
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C33H40N6O6S
MW 648.79
Aromatic Rings 3
Heavy Atoms 46
NP-Likeness -0.30

Literature References

PubMed DOI Target Context # Activities
16302807 10.1021/jm050689o Cholecystokinin receptor type A 1
16302807 10.1021/jm050689o Gastrin/cholecystokinin type B receptor 1

Data from ChEMBL 36 via Core Engine