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Compound Detail

CHEMBL572214

1'-AMINEMETHYL-11-DEMETHYL-12-OXO-CALANOLIDE A
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CCCc1cc(=O)oc2c3c(c4c(c12)OC(C)(C)C=C4)OC(CN)CC3=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL572214
Name 1'-AMINEMETHYL-11-DEMETHYL-12-OXO-CALANOLIDE A
Phase Preclinical
Structure Type MOL
InChI Key HDGSIJRYKZMEHD-UHFFFAOYSA-N
0
Targets
0
Activities
0
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

369.4
MW (Da)
3.22
ALogP
6
HBA
1
HBD
91.8
PSA (Ų)
0.84
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H23NO5
MW 369.42
Aromatic Rings 2
Heavy Atoms 27
NP-Likeness 1.90

Literature References

PubMed DOI Target Context # Activities
20050672 10.1021/jm901653e Human immunodeficiency virus 1 1
20050672 10.1021/jm901653e Unchecked 1

Data from ChEMBL 36 via Core Engine