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Compound Detail

CHEMBL2048733

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O=C(Nc1n[nH]c2cc(-c3cccc(C(=O)N4CCC(N5CCCC5)CC4)c3)ccc12)C1CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2048733
Phase Preclinical
Structure Type MOL
InChI Key YWPFXUKNMUHQCU-UHFFFAOYSA-N
0
Targets
0
Activities
0
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

457.6
MW (Da)
4.28
ALogP
4
HBA
2
HBD
81.3
PSA (Ų)
0.60
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C27H31N5O2
MW 457.58
Aromatic Rings 3
Heavy Atoms 34
NP-Likeness -1.49

Literature References

PubMed DOI Target Context # Activities
22727638 10.1016/j.bmcl.2012.05.107 BaF3 3
22727638 10.1016/j.bmcl.2012.05.107 MOLT-3 1

Data from ChEMBL 36 via Core Engine