ChEMBL logo

ChEMBL

spacer
ChEMBL Statistics
  Loading Statistics...
spacer

Compound Report Card

Compound Name and Classification

Compound ID CHEMBL107251
CHEMBL107251
Compound Name 1400W
ChEMBL Synonyms N-(3-(Aminomethyl)Benzyl)Acetimidamide Dihydrochloride
Max Phase 0
Trade Names
Molecular Formula C10H15N3

Additional synonyms for CHEMBL107251 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CC(=N)NCc1cccc(CN)c1
Standard InChI InChI=1S/C10H15N3/c1-8(12)13-7-10-4-2-3-9(5-10)6-11/h2-5H,6- ...
Download InChI
Standard InChI Key RODUKNYOEVZQPR-UHFFFAOYSA-N

Sources

  • PubChem BioAssays
  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL107251

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
177.3 177.1266 0.12 4 61.9 BASE


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
2 3 0 3 4 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- 11.33 .54 -2.9 1 13 0.45

Structural Alerts

There are 5 structural alerts for CHEMBL107251. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:RODUKNYOEVZQPR-UHFFFAOYSA-N
PubChem SID: 11111967 SID: 11114075 SID: 124881823 SID: 26752186 SID: 26752187 SID: 50104843 SID: 50104844

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL107251



BindingDB 50065805 50226527
ChEBI 90721
DrugBank DB02044
eMolecules 1934669
Guide to Pharmacology 5102
IBM Patent System 2BE7EBA3F5EFF0425233D34623B0DB02
Nikkaji J820.424A
PDBe 14W
PubChem 1433
PubChem: Thomson Pharma 135654604 14748283
SureChEMBL SCHEMBL4467
ZINC ZINC000003870614

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