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Compound Detail

CHEMBL1161218

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CN1CCN(c2ccc3nc(-c4ccc5nc(-c6ccc(OCCCC(=O)Nc7cc(CO)cc(Nc8c9ccccc9nc9ccccc89)c7)cc6)[nH]c5c4)[nH]c3c2)CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1161218
Phase Preclinical
Structure Type MOL
InChI Key LSMKXUQHBBZCPB-UHFFFAOYSA-N
0
Targets
0
Activities
0
Assay Types
0
PK Parameters
8
Publications
0
Known Names

Molecular Properties

808.0
MW (Da)
9.26
ALogP
9
HBA
5
HBD
147.3
PSA (Ų)
0.06
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 C49H45N9O3
MW 807.96
Aromatic Rings 9
Heavy Atoms 61
NP-Likeness -0.90

Literature References

PubMed DOI Target Context # Activities
12238927 10.1021/jm0200714 NON-PROTEIN TARGET 2
12238927 10.1021/jm0200714 HT-29 1
12238927 10.1021/jm0200714 HONE1 cell line 1
12238927 10.1021/jm0200714 TSGH 1
12238927 10.1021/jm0200714 HepG2 1
12238927 10.1021/jm0200714 MX1 1
12238927 10.1021/jm0200714 CCRF-CEM 1
12238927 10.1021/jm0200714 Nucleic Acid 1

Data from ChEMBL 36 via Core Engine