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Compound Detail

CHEMBL3805417

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O=C(/C=C/c1ccc2c(c1)OCO2)NCCN1CCCC2=C[C@H]3C[C@H](CN4CCCC[C@H]34)[C@@H]21
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3805417
Phase Preclinical
Structure Type MOL
InChI Key YHXONMBXUIJTBF-OXABIGBOSA-N
0
Targets
0
Activities
0
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

449.6
MW (Da)
3.44
ALogP
5
HBA
1
HBD
54.0
PSA (Ų)
0.55
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 C27H35N3O3
MW 449.60
Aromatic Rings 1
Heavy Atoms 33
NP-Likeness 0.40

Literature References

PubMed DOI Target Context # Activities
26985308 10.1021/acsmedchemlett.5b00339 Human immunodeficiency virus 1 1
26985308 10.1021/acsmedchemlett.5b00339 MT4 1

Data from ChEMBL 36 via Core Engine