Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA5093260
Max Phase: Preclinical
Molecular Formula: C16H19Cl2NO2
Molecular Weight: 328.24
Molecule Type: Unknown
Associated Items:
ID: ALA5093260
Max Phase: Preclinical
Molecular Formula: C16H19Cl2NO2
Molecular Weight: 328.24
Molecule Type: Unknown
Associated Items:
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
Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
Molecule Type: Unknown | Topical: No | First In Class: No | Black Box: No |
Chirality: No | Availability: No | Prodrug: No |
MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
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Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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Molecular Weight: 328.24 | Molecular Weight (Monoisotopic): 327.0793 | AlogP: 4.97 | #Rotatable Bonds: 8 |
Polar Surface Area: 40.54 | Molecular Species: NEUTRAL | HBA: 2 | HBD: 1 |
#RO5 Violations: 0 | HBA (Lipinski): 3 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
CX Acidic pKa: 8.78 | CX Basic pKa: | CX LogP: 5.11 | CX LogD: 5.09 |
Aromatic Rings: 1 | Heavy Atoms: 21 | QED Weighted: 0.24 | Np Likeness Score: -0.16 |
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(1):