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N-(2-Aminomethyl-3H-benzoimidazol-5-yl)-N-(2-benzyloxy-benzyl)-acetamide

ID: ALA73117

Chembl Id: CHEMBL73117

PubChem CID: 44310629

Max Phase: Preclinical

Molecular Formula: C24H24N4O2

Molecular Weight: 400.48

Molecule Type: Small molecule

Associated Items:

Names and Identifiers

Canonical SMILES:  CC(=O)N(Cc1ccccc1OCc1ccccc1)c1ccc2[nH]c(CN)nc2c1

Standard InChI:  InChI=1S/C24H24N4O2/c1-17(29)28(20-11-12-21-22(13-20)27-24(14-25)26-21)15-19-9-5-6-10-23(19)30-16-18-7-3-2-4-8-18/h2-13H,14-16,25H2,1H3,(H,26,27)

Standard InChI Key:  LXKHGPWFAOBLLA-UHFFFAOYSA-N

Associated Targets(non-human)

Mmp9 Matrix metalloproteinase 9 (44 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Molecule Features

Natural Product: NoOral: NoChemical Probe: NoParenteral: No
Molecule Type: Small moleculeTopical: NoFirst In Class: NoBlack Box: No
Chirality: NoAvailability: NoProdrug: No

Drug Indications

MESH IDMESH Heading EFO IDsEFO TermsMax Phase for IndicationReferences

Calculated Properties

Molecular Weight: 400.48Molecular Weight (Monoisotopic): 400.1899AlogP: 4.15#Rotatable Bonds: 7
Polar Surface Area: 84.24Molecular Species: NEUTRALHBA: 4HBD: 2
#RO5 Violations: HBA (Lipinski): 6HBD (Lipinski): 3#RO5 Violations (Lipinski):
CX Acidic pKa: 11.49CX Basic pKa: 7.90CX LogP: 2.85CX LogD: 2.23
Aromatic Rings: 4Heavy Atoms: 30QED Weighted: 0.49Np Likeness Score: -1.28

References

1. Wang X, Choe Y, Craik CS, Ellman JA..  (2002)  Design and synthesis of novel inhibitors of gelatinase B.,  12  (16): [PMID:12127537] [10.1016/s0960-894x(02)00365-7]

Source