ID: ALA5093260

Max Phase: Preclinical

Molecular Formula: C16H19Cl2NO2

Molecular Weight: 328.24

Molecule Type: Unknown

Associated Items:

Representations

Canonical SMILES:  C=CCCCCCN(O)C(=O)/C=C/c1ccc(Cl)cc1Cl

Standard InChI:  InChI=1S/C16H19Cl2NO2/c1-2-3-4-5-6-11-19(21)16(20)10-8-13-7-9-14(17)12-15(13)18/h2,7-10,12,21H,1,3-6,11H2/b10-8+

Standard InChI Key:  OXDYWRBZZHAACX-CSKARUKUSA-N

Associated Targets(non-human)

Botulinum neurotoxin type A 1303 Activities

Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Molecule Features

Natural Product: NoOral: NoChemical Probe: NoParenteral: No
Molecule Type: UnknownTopical: 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

Properties

Molecular Weight: 328.24Molecular Weight (Monoisotopic): 327.0793AlogP: 4.97#Rotatable Bonds: 8
Polar Surface Area: 40.54Molecular Species: NEUTRALHBA: 2HBD: 1
#RO5 Violations: 0HBA (Lipinski): 3HBD (Lipinski): 1#RO5 Violations (Lipinski): 0
CX Acidic pKa: 8.78CX Basic pKa: CX LogP: 5.11CX LogD: 5.09
Aromatic Rings: 1Heavy Atoms: 21QED Weighted: 0.24Np Likeness Score: -0.16

References

1. Patel EN, Turner LD, Hixon MS, Janda KD..  (2022)  Identification of Slow-Binding Inhibitors of the BoNT/A Protease.,  13  (4.0): [PMID:35450355] [10.1021/acsmedchemlett.2c00028]

Source