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Compound Detail

CHEMBL554434

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CCC(=O)OCC(CCn1cnc2c(O)nc(N)nc21)COC(=O)[C@@H](N)C(C)CC.Cl
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL554434
Phase Preclinical
Structure Type MOL
InChI Key YRBFFEFBOHAROJ-PMIXEWDISA-N
Parent Compound CHEMBL1195385
Active Moiety CHEMBL1195385
0
Targets
0
Activities
0
Assay Types
4
PK Parameters
3
Publications
0
Known Names

Molecular Properties

422.5
MW (Da)
0.99
ALogP
11
HBA
3
HBD
168.5
PSA (Ų)
0.44
QED
1
Ro5 Violations
11
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C19H31ClN6O5
MW 458.95
Aromatic Rings 2
Heavy Atoms 30
NP-Likeness -0.08

Pharmacokinetic Data

Parameter Value Units Species
T1/2 19.0 hr -
T1/2 83.5 hr -
T1/2 25.0 hr -
T1/2 19.9 hr -

Literature References

PubMed DOI Target Context # Activities
- 10.1016/0960-894X(96)00329-0 ADMET 4
- 10.1016/0960-894X(96)00329-0 Vero 1
- 10.1016/0960-894X(96)00329-0 Mus musculus 1

Data from ChEMBL 36 via Core Engine