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Compound Detail

CHEMBL2114414

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Nc1nc(=O)c2cc(NCc3ccc(C(=O)N[C@H](CCC(=O)O)C(=O)O)cc3)ccc2[nH]1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2114414
Phase Preclinical
Structure Type MOL
InChI Key MXBUWHDMZGKTHK-MRXNPFEDSA-N
0
Targets
0
Activities
0
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

439.4
MW (Da)
1.17
ALogP
7
HBA
6
HBD
187.5
PSA (Ų)
0.28
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 C21H21N5O6
MW 439.43
Aromatic Rings 3
Heavy Atoms 32
NP-Likeness -0.50

Literature References

PubMed DOI Target Context # Activities
6694171 10.1021/jm00368a023 Unchecked 1
6694171 10.1021/jm00368a023 HT-29 1
6694171 10.1021/jm00368a023 SW480 1
6694171 10.1021/jm00368a023 WiDr 1

Data from ChEMBL 36 via Core Engine