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Compound Detail

CHEMBL4159158

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CCCCn1cc(C[C@@H](NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](Cc2ccccc2)NC)C(=O)N[C@@H](CC(C)C)C(=O)O)c2ccccc21
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4159158
Phase Preclinical
Structure Type MOL
InChI Key OLCXGQPDICIEHO-VSOUDBLZSA-N
0
Targets
0
Activities
0
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

868.1
MW (Da)
5.85
ALogP
7
HBA
7
HBD
186.4
PSA (Ų)
0.04
QED
3
Ro5 Violations
23
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C51H61N7O6
MW 868.09
Aromatic Rings 6
Heavy Atoms 64
NP-Likeness -0.13

Literature References

PubMed DOI Target Context # Activities
28595067 10.1016/j.ejmech.2017.05.053 ADMET 10
28595067 10.1016/j.ejmech.2017.05.053 NCI-H69 1
28595067 10.1016/j.ejmech.2017.05.053 DMS-79 1

Data from ChEMBL 36 via Core Engine