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Compound Detail

CHEMBL199771

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CC(C)=CCC/C(C)=C/CC/C(C)=C/CC1(C)SC(O)=C(C)C1=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL199771
Phase Preclinical
Structure Type MOL
InChI Key VTJVDTDMBBEGHT-IUBLYSDUSA-N
0
Targets
0
Activities
0
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

348.6
MW (Da)
6.66
ALogP
3
HBA
1
HBD
37.3
PSA (Ų)
0.50
QED
1
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H32O2S
MW 348.55
Aromatic Rings 0
Heavy Atoms 24
NP-Likeness 1.59

Literature References

PubMed DOI Target Context # Activities
16392800 10.1021/jm050825p 3-oxoacyl-[acyl-carrier-protein] synthase 2 2
16392800 10.1021/jm050825p 3-oxoacyl-[acyl-carrier-protein] synthase 1 2
16392800 10.1021/jm050825p 3-oxoacyl-[acyl-carrier-protein] synthase 3 2
16392800 10.1021/jm050825p Escherichia coli 1
16392800 10.1021/jm050825p Mycobacterium tuberculosis 1
16392800 10.1021/jm050825p Mycobacterial beta-ketoacyl-[acyl-carrier-protein] synthase III 1

Data from ChEMBL 36 via Core Engine