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Compound Detail

CHEMBL4173203

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Cl.Cl.NCC#Cc1cnc2ccccc2c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4173203
Phase Preclinical
Structure Type MOL
InChI Key IRDQPFYDKFRFDE-UHFFFAOYSA-N
Parent Compound CHEMBL4301469
Active Moiety CHEMBL4301469
0
Targets
0
Activities
0
Assay Types
0
PK Parameters
10
Publications
0
Known Names

Molecular Properties

182.2
MW (Da)
1.54
ALogP
2
HBA
1
HBD
38.9
PSA (Ų)
0.63
QED
0
Ro5 Violations
0
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C12H12Cl2N2
MW 255.15
Aromatic Rings 2
Heavy Atoms 14
NP-Likeness -0.78

Literature References

PubMed DOI Target Context # Activities
29995408 10.1021/acs.jmedchem.8b00084 Unchecked 8
29995408 10.1021/acs.jmedchem.8b00084 Cytochrome P450 2A6 1
29995408 10.1021/acs.jmedchem.8b00084 Cytochrome P450 1A2 1
29995408 10.1021/acs.jmedchem.8b00084 Cytochrome P450 2B6 1
29995408 10.1021/acs.jmedchem.8b00084 Cytochrome P450 2C8 1
29995408 10.1021/acs.jmedchem.8b00084 Cytochrome P450 2C9 1
29995408 10.1021/acs.jmedchem.8b00084 Cytochrome P450 2C19 1
29995408 10.1021/acs.jmedchem.8b00084 Cytochrome P450 2D6 1
29995408 10.1021/acs.jmedchem.8b00084 Cytochrome P450 2E1 1
29995408 10.1021/acs.jmedchem.8b00084 Cytochrome P450 3A4 1

Data from ChEMBL 36 via Core Engine