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Compound Detail

CHEMBL4205885

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Nc1nc2[nH]c(CCC#Cc3cccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)n3)cc2c(=O)[nH]1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4205885
Phase Preclinical
Structure Type MOL
InChI Key XOTHLEQQKQOJFM-HNNXBMFYSA-N
0
Targets
0
Activities
0
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

452.4
MW (Da)
0.26
ALogP
7
HBA
6
HBD
204.2
PSA (Ų)
0.26
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 C21H20N6O6
MW 452.43
Aromatic Rings 3
Heavy Atoms 33
NP-Likeness -0.03

Literature References

PubMed DOI Target Context # Activities
29425443 10.1021/acs.jmedchem.7b01708 Unchecked 2
29425443 10.1021/acs.jmedchem.7b01708 Folate receptor alpha 2
29425443 10.1021/acs.jmedchem.7b01708 Folate receptor beta 2
29425443 10.1021/acs.jmedchem.7b01708 KB 2
29425443 10.1021/acs.jmedchem.7b01708 Reduced folate transporter 1
29425443 10.1021/acs.jmedchem.7b01708 Proton-coupled folate transporter 1

Data from ChEMBL 36 via Core Engine