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Compound Detail

CHEMBL3735605

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CSCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@@H](Cc1ccccc1)N(C)C(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(=O)O)NC(=O)CCC(=O)O)C(N)=O

Basic Information

ChEMBL ID CHEMBL3735605
Phase Preclinical
Structure Type MOL
InChI Key HMHYXLVEFVGOPM-STVCLKQXSA-N
0
Targets
0
Activities
0
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

842.0
MW (Da)
-0.02
ALogP
10
HBA
8
HBD
283.5
PSA (Ų)
0.06
QED
2
Ro5 Violations
26
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C40H55N7O11S
MW 841.98
Aromatic Rings 2
Heavy Atoms 59
NP-Likeness -0.13

Literature References

PubMed DOI Target Context # Activities
- 10.1039/C4MD00514G Neuromedin-K receptor 2
- 10.1039/C4MD00514G Substance-P receptor 1
- 10.1039/C4MD00514G Substance-K receptor 1

Data from ChEMBL 36 via Core Engine