Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA4545167
Max Phase: Preclinical
Molecular Formula: C15H12ClNO2
Molecular Weight: 273.72
Molecule Type: Unknown
Associated Items:
ID: ALA4545167
Max Phase: Preclinical
Molecular Formula: C15H12ClNO2
Molecular Weight: 273.72
Molecule Type: Unknown
Associated Items:
Canonical SMILES: O=C(O)CCn1c2ccccc2c2cc(Cl)ccc21
Standard InChI: InChI=1S/C15H12ClNO2/c16-10-5-6-14-12(9-10)11-3-1-2-4-13(11)17(14)8-7-15(18)19/h1-6,9H,7-8H2,(H,18,19)
Standard InChI Key: XIORJPNRTDKISC-UHFFFAOYSA-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: 273.72 | Molecular Weight (Monoisotopic): 273.0557 | AlogP: 3.92 | #Rotatable Bonds: 3 |
Polar Surface Area: 42.23 | Molecular Species: ACID | HBA: 2 | HBD: 1 |
#RO5 Violations: 0 | HBA (Lipinski): 3 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
CX Acidic pKa: 4.54 | CX Basic pKa: | CX LogP: 3.63 | CX LogD: 0.86 |
Aromatic Rings: 3 | Heavy Atoms: 19 | QED Weighted: 0.79 | Np Likeness Score: -0.90 |
1. (2016) Modulation of k2p channels, |
Source(1):