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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL429844
CHEMBL429844
Compound Name
ChEMBL Synonyms MLN-4760
Max Phase 0
Trade Names
Molecular Formula C19H23Cl2N3O4

Additional synonyms for CHEMBL429844 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CC(C)C[C@H](N[C@@H](Cc1cncn1Cc2cc(Cl)cc(Cl)c2)C(=O)O)C(=O)O
Standard InChI InChI=1S/C19H23Cl2N3O4/c1-11(2)3-16(18(25)26)23-17(19(27)28) ...
Download InChI
Standard InChI Key NTCCRGGIJNDEAB-IRXDYDNUSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL429844

Compound Bioactivity Summary

Compound Assay Summary

Compound Target Summary

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
428.3 427.1066 3.32 10 104.45 ZWITTERION


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
5 3 0 7 3 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
1.87 9.02 6.39 3.03 2 28 0.54

Structural Alerts

There are 2 structural alerts for CHEMBL429844. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:NTCCRGGIJNDEAB-IRXDYDNUSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL429844



BindingDB 21489
Brenda 6262 132649 24113 125182
DrugBank DB12271
EPA CompTox Dashboard DTXSID70184609
FDA SRS 4LD0ZHV25K
Guide to Pharmacology 7866
IBM Patent System 3A5C7383450CFA9590837C77CEE32F04
LINCS LSM-45511
Nikkaji J1.824.578G
PDBe XX5
PubChem 448281
PubChem: Thomson Pharma 15225428
SureChEMBL SCHEMBL1691048
ZINC ZINC000001549629

UniChem REST Service Call:
https://www.ebi.ac.uk/unichem/rest/verbose_inchikey/NTCCRGGIJNDEAB-IRXDYDNUSA-N spacer
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