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Compound Detail

CHEMBL429286

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COc1c(C)cc(C(=CCCc2nnc(C)o2)c2cc(C)c(OC)c(C(=O)SC)c2)cc1C(=O)SC
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL429286
Phase Preclinical
Structure Type MOL
InChI Key KDHKEOADGZNCQK-UHFFFAOYSA-N
0
Targets
0
Activities
0
Assay Types
1
PK Parameters
6
Publications
0
Known Names

Molecular Properties

526.7
MW (Da)
6.08
ALogP
9
HBA
0
HBD
91.5
PSA (Ų)
0.33
QED
2
Ro5 Violations
9
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C27H30N2O5S2
MW 526.68
Aromatic Rings 3
Heavy Atoms 36
NP-Likeness -0.34

Pharmacokinetic Data

Parameter Value Units Species
t1/2 - - Rattus norvegicus

Literature References

PubMed DOI Target Context # Activities
17803290 10.1021/jm070382k Human immunodeficiency virus 1 2
17803290 10.1021/jm070382k Human immunodeficiency virus type 1 reverse transcriptase 1
17803290 10.1021/jm070382k Human immunodeficiency virus 2 1
17803290 10.1021/jm070382k CEM-SS 1
17803290 10.1021/jm070382k MT4 1
17803290 10.1021/jm070382k Plasma 1

Data from ChEMBL 36 via Core Engine