N'-(4-(dimethylamino)benzylidene)-3,4-dihydro-2H-benzo[b][1,4]dioxepine-7-carbohydrazide

ID: ALA4100480

Chembl Id: CHEMBL4100480

PubChem CID: 137660970

Max Phase: Preclinical

Molecular Formula: C19H21N3O3

Molecular Weight: 339.40

Molecule Type: Small molecule

Associated Items:

Names and Identifiers

Canonical SMILES:  CN(C)c1ccc(/C=N/NC(=O)c2ccc3c(c2)OCCCO3)cc1

Standard InChI:  InChI=1S/C19H21N3O3/c1-22(2)16-7-4-14(5-8-16)13-20-21-19(23)15-6-9-17-18(12-15)25-11-3-10-24-17/h4-9,12-13H,3,10-11H2,1-2H3,(H,21,23)/b20-13+

Standard InChI Key:  CUJPBDFKHKONSK-DEDYPNTBSA-N

Alternative Forms

  1. Parent:

    ALA4100480

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Associated Targets(non-human)

NIH3T3 (5395 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
fabH 3-oxoacyl-[acyl-carrier-protein] synthase 3 (47 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Bacillus subtilis (32866 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Staphylococcus aureus (210822 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Pseudomonas aeruginosa (123386 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Escherichia coli (133304 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

Mechanisms of Action

Mechanism of ActionAction Typetarget IDTarget NameTarget TypeTarget OrganismBinding Site NameReferences

Calculated Properties

Molecular Weight: 339.40Molecular Weight (Monoisotopic): 339.1583AlogP: 2.68#Rotatable Bonds: 4
Polar Surface Area: 63.16Molecular Species: NEUTRALHBA: 5HBD: 1
#RO5 Violations: HBA (Lipinski): 6HBD (Lipinski): 1#RO5 Violations (Lipinski):
CX Acidic pKa: 10.34CX Basic pKa: 4.20CX LogP: 2.64CX LogD: 2.64
Aromatic Rings: 2Heavy Atoms: 25QED Weighted: 0.69Np Likeness Score: -1.61

References

1.  (2016)  (10): [10.1039/C6MD00263C]

Source