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Compound Detail

CHEMBL545434

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

Basic Information

ChEMBL ID CHEMBL545434
Phase Preclinical
Structure Type MOL
InChI Key XERBXBXJJHOUBW-MMFRDWCLSA-N
Parent Compound CHEMBL1193946
Active Moiety CHEMBL1193946
0
Targets
0
Activities
0
Assay Types
4
PK Parameters
3
Publications
0
Known Names

Molecular Properties

394.4
MW (Da)
0.21
ALogP
11
HBA
3
HBD
168.5
PSA (Ų)
0.50
QED
1
Ro5 Violations
9
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C17H27ClN6O5
MW 430.89
Aromatic Rings 2
Heavy Atoms 28
NP-Likeness 0.03

Pharmacokinetic Data

Parameter Value Units Species
T1/2 19.4 hr -
T1/2 108.3 hr -
T1/2 13.2 hr -
T1/2 13.2 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