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Compound Detail

CHEMBL545614

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C=C(Br)C(=O)Nc1cc(C(=O)NCCC(=N)N)n(C)c1.Cl
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL545614
Phase Preclinical
Structure Type MOL
InChI Key LMDNZMZDOCMKMP-UHFFFAOYSA-N
Parent Compound CHEMBL1194102
Active Moiety CHEMBL1194102
0
Targets
0
Activities
0
Assay Types
0
PK Parameters
8
Publications
0
Known Names

Molecular Properties

342.2
MW (Da)
0.93
ALogP
4
HBA
4
HBD
113.0
PSA (Ų)
0.35
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C12H17BrClN5O2
MW 378.66
Aromatic Rings 1
Heavy Atoms 20
NP-Likeness -0.74

Literature References

PubMed DOI Target Context # Activities
15115402 10.1021/jm031051k L1210 2
10866397 10.1016/s0960-894x(00)00204-3 Mus musculus 2
15115402 10.1021/jm031051k Mus musculus 1
15115402 10.1021/jm031051k Caco-2 1
12031321 10.1016/s0960-894x(02)00177-4 L1210 1
12031321 10.1016/s0960-894x(02)00177-4 Mus musculus 1
12031321 10.1016/s0960-894x(02)00177-4 Caco-2 1
10866397 10.1016/s0960-894x(00)00204-3 L1210 1

Data from ChEMBL 36 via Core Engine