Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
---|
ID: ALA2251562
Max Phase: Preclinical
Molecular Formula: C15H11Cl2NO
Molecular Weight: 292.17
Molecule Type: Small molecule
Associated Items:
ID: ALA2251562
Max Phase: Preclinical
Molecular Formula: C15H11Cl2NO
Molecular Weight: 292.17
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: O=C(/C=C/c1cccc(Cl)c1)Nc1ccccc1Cl
Standard InChI: InChI=1S/C15H11Cl2NO/c16-12-5-3-4-11(10-12)8-9-15(19)18-14-7-2-1-6-13(14)17/h1-10H,(H,18,19)/b9-8+
Standard InChI Key: PZWYGVRIPLLNDN-CMDGGOBGSA-N
Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
---|
Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
Molecule Type: Small molecule | 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 |
---|
Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
---|
Molecular Weight: 292.17 | Molecular Weight (Monoisotopic): 291.0218 | AlogP: 4.65 | #Rotatable Bonds: 3 |
Polar Surface Area: 29.10 | Molecular Species: NEUTRAL | HBA: 1 | HBD: 1 |
#RO5 Violations: 0 | HBA (Lipinski): 2 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
CX Acidic pKa: 12.99 | CX Basic pKa: | CX LogP: 4.78 | CX LogD: 4.78 |
Aromatic Rings: 2 | Heavy Atoms: 19 | QED Weighted: 0.82 | Np Likeness Score: -1.38 |
1. Vishnoi S, Agrawal V, Kasana VK.. (2009) Synthesis and structure--activity relationships of substituted cinnamic acids and amide analogues: a new class of herbicides., 57 (8): [PMID:19368353] [10.1021/jf8034385] |
Source(1):