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Compound Detail

CHEMBL45031

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Clc1ccc2c(NCCN(CCNc3ccnc4cc(Cl)ccc34)CCNc3ccnc4cc(Cl)ccc34)ccnc2c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL45031
Phase Preclinical
Structure Type MOL
InChI Key UEZCYTHWXXNEJW-UHFFFAOYSA-N
0
Targets
0
Activities
0
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

631.0
MW (Da)
8.23
ALogP
7
HBA
3
HBD
78.0
PSA (Ų)
0.13
QED
2
Ro5 Violations
12
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C33H30Cl3N7
MW 631.01
Aromatic Rings 6
Heavy Atoms 43
NP-Likeness -0.67

Literature References

PubMed DOI Target Context # Activities
11356101 10.1021/jm001096a MRC5 4
11356101 10.1021/jm001096a ADMET 3
16913719 10.1021/jm0602763 ScN2a 3
11356101 10.1021/jm001096a Plasmodium falciparum 1
16913719 10.1021/jm0602763 Plasmodium falciparum 1
16913719 10.1021/jm0602763 MRC5 1

Data from ChEMBL 36 via Core Engine