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Compound Detail

CHEMBL4635454

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C=C(OC)C(=O)N1CCN(c2nc(OC[C@@H]3CCCN3C)nc3c2CCN(c2cccc4cccc(Cl)c24)C3)C[C@@H]1CC#N
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4635454
Phase Preclinical
Structure Type MOL
InChI Key DFGKZGMPZJULDC-DQEYMECFSA-N
0
Targets
0
Activities
0
Assay Types
3
PK Parameters
2
Publications
0
Known Names

Molecular Properties

616.2
MW (Da)
4.41
ALogP
9
HBA
0
HBD
98.1
PSA (Ų)
0.27
QED
1
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C33H38ClN7O3
MW 616.17
Aromatic Rings 3
Heavy Atoms 44
NP-Likeness -0.69

Pharmacokinetic Data

Parameter Value Units Species
T1/2 50.0 hr Mus musculus
T1/2 50.0 hr Canis lupus familiaris
T1/2 40.0 hr Homo sapiens

Literature References

PubMed DOI Target Context # Activities
32250617 10.1021/acs.jmedchem.9b02052 ADMET 3
32250617 10.1021/acs.jmedchem.9b02052 GTPase KRas 1

Data from ChEMBL 36 via Core Engine