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Compound Detail

CHEMBL2111546

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CN(C)c1cccc(N2C(=O)C[C@@H]3[C@@H](NC(=O)[C@H](Cc4c[nH]c5ccccc45)NC(=O)OC(C)(C)C)CCCN3C2=O)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2111546
Phase Preclinical
Structure Type MOL
InChI Key CQERODVQPASAAN-GMQQYTKMSA-N
0
Targets
0
Activities
0
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

588.7
MW (Da)
4.18
ALogP
6
HBA
3
HBD
127.1
PSA (Ų)
0.38
QED
1
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C32H40N6O5
MW 588.71
Aromatic Rings 3
Heavy Atoms 43
NP-Likeness -0.75

Literature References

PubMed DOI Target Context # Activities
11405658 10.1021/jm010813d Cholecystokinin receptor type A 1
11405658 10.1021/jm010813d Gastrin/cholecystokinin type B receptor 1

Data from ChEMBL 36 via Core Engine