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Compound Detail

CHEMBL544503

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

Basic Information

ChEMBL ID CHEMBL544503
Phase Preclinical
Structure Type MOL
InChI Key OTJSKKVGVSTIOW-PBJYHTESSA-N
Parent Compound CHEMBL1193143
Active Moiety CHEMBL1193143
0
Targets
0
Activities
0
Assay Types
4
PK Parameters
3
Publications
0
Known Names

Molecular Properties

408.5
MW (Da)
0.60
ALogP
11
HBA
3
HBD
168.5
PSA (Ų)
0.47
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 C18H29ClN6O5
MW 444.92
Aromatic Rings 2
Heavy Atoms 29
NP-Likeness 0.04

Pharmacokinetic Data

Parameter Value Units Species
T1/2 19.4 hr -
T1/2 105.0 hr -
T1/2 24.8 hr -
T1/2 19.1 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