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Compound Detail

CHEMBL2021706

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CCC[C@@H](CNC(=O)c1nc(Cl)c(N)nc1N)[N+](C)(C)CCCc1ccc(OC)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2021706
Phase Preclinical
Structure Type MOL
InChI Key VVVQUPAWRFBZMZ-INIZCTEOSA-O
0
Targets
0
Activities
0
Assay Types
2
PK Parameters
2
Publications
0
Known Names

Molecular Properties

450.0
MW (Da)
2.91
ALogP
6
HBA
3
HBD
116.2
PSA (Ų)
0.45
QED
0
Ro5 Violations
11
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H34ClN6O2+
MW 450.01
Aromatic Rings 2
Heavy Atoms 31
NP-Likeness -0.33

Pharmacokinetic Data

Parameter Value Units Species
CL 23.99 uL.min-1.(10^6cells)-1 Rattus norvegicus
CL 87.1 mL.min-1.g-1 Homo sapiens

Literature References

PubMed DOI Target Context # Activities
- 10.6019/CHEMBL3301361 ADMET 4
- 10.6019/CHEMBL3301361 No relevant target 1

Data from ChEMBL 36 via Core Engine