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Compound Detail

CHEMBL4129712

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Cn1ncc(-c2ccc(C#N)cc2)c1CO
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4129712
Phase Preclinical
Structure Type MOL
InChI Key NOZARPUJILAHQN-UHFFFAOYSA-N
0
Targets
0
Activities
0
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

213.2
MW (Da)
1.45
ALogP
4
HBA
1
HBD
61.8
PSA (Ų)
0.82
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C12H11N3O
MW 213.24
Aromatic Rings 2
Heavy Atoms 16
NP-Likeness -1.35

Literature References

PubMed DOI Target Context # Activities
29878770 10.1021/acs.jmedchem.8b00328 ADMET 2
29878770 10.1021/acs.jmedchem.8b00328 Cytochrome P450 11B2, mitochondrial 1
29878770 10.1021/acs.jmedchem.8b00328 Cytochrome P450 11B1, mitochondrial 1

Data from ChEMBL 36 via Core Engine