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Compound Detail

CHEMBL2114082

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CCOC(=O)[C@H](Cc1ccccc1)N1C(=O)C[C@H]2[C@H](NC(=O)[C@H](Cc3c[nH]c4ccccc34)NC(=O)OC(C)(C)C)CCCN2C1=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2114082
Phase Preclinical
Structure Type MOL
InChI Key LQQGALPXKQVHIU-VVZGZWEYSA-N
0
Targets
0
Activities
0
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

645.8
MW (Da)
4.08
ALogP
7
HBA
3
HBD
150.1
PSA (Ų)
0.28
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 C35H43N5O7
MW 645.76
Aromatic Rings 3
Heavy Atoms 47
NP-Likeness -0.49

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