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Compound Detail

CHEMBL3127972

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Cn1c(C(=O)NCc2ccccc2)cc2cc(OCCCC3CCN(Cc4ccccc4)CC3)ccc21
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3127972
Phase Preclinical
Structure Type MOL
InChI Key SQZHYASTMAIGQR-UHFFFAOYSA-N
0
Targets
0
Activities
0
Assay Types
0
PK Parameters
12
Publications
0
Known Names

Molecular Properties

495.7
MW (Da)
6.18
ALogP
4
HBA
1
HBD
46.5
PSA (Ų)
0.27
QED
1
Ro5 Violations
10
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C32H37N3O2
MW 495.67
Aromatic Rings 4
Heavy Atoms 37
NP-Likeness -1.07

Literature References

PubMed DOI Target Context # Activities
24530494 10.1016/j.ejmech.2013.12.028 Unchecked 2
24530494 10.1016/j.ejmech.2013.12.028 Amine oxidase [flavin-containing] B 1
24530494 10.1016/j.ejmech.2013.12.028 Amine oxidase [flavin-containing] A 1
24530494 10.1016/j.ejmech.2013.12.028 Cholinesterase 1
24530494 10.1016/j.ejmech.2013.12.028 Acetylcholinesterase 1
- 10.6019/CHEMBL4513135 Candida albicans 1
- 10.6019/CHEMBL4513135 Cryptococcus neoformans 1
- 10.6019/CHEMBL4513135 Escherichia coli 1
- 10.6019/CHEMBL4513135 Klebsiella pneumoniae 1
- 10.6019/CHEMBL4513135 Pseudomonas aeruginosa 1
- 10.6019/CHEMBL4513135 Acinetobacter baumannii 1
- 10.6019/CHEMBL4513135 Staphylococcus aureus 1

Data from ChEMBL 36 via Core Engine