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Compound Detail

CHEMBL1791147

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CCC(C)[C@@H](N)C(=O)O[C@H]1C[C@H](n2cc(/C=C/Br)c(=O)[nH]c2=O)O[C@@H]1COP1(=O)OCc2cccc(C)c2O1.O=C(O)C(F)(F)F
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1791147
Phase Preclinical
Structure Type MOL
InChI Key ULHBPMATYQOQSK-QTAAISTNSA-N
Parent Compound CHEMBL1852870
Active Moiety CHEMBL1852870
0
Targets
0
Activities
0
Assay Types
2
PK Parameters
5
Publications
0
Known Names

Molecular Properties

628.4
MW (Da)
3.52
ALogP
11
HBA
2
HBD
161.2
PSA (Ų)
0.31
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 C27H32BrF3N3O11P
MW 742.44
Aromatic Rings 2
Heavy Atoms 39
NP-Likeness 0.57

Pharmacokinetic Data

Parameter Value Units Species
T1/2 3.2 - -
T1/2 3.7 - -

Literature References

PubMed DOI Target Context # Activities
12408726 10.1021/jm0209275 ADMET 2
12408726 10.1021/jm0209275 No relevant target 1
12408726 10.1021/jm0209275 Nucleic Acid 1
12408726 10.1021/jm0209275 P3HR-1 1
12408726 10.1021/jm0209275 Unchecked 1

Data from ChEMBL 36 via Core Engine