Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA5306077
Max Phase: Preclinical
Molecular Formula: C20H19N3O3
Molecular Weight: 349.39
Associated Items:
ID: ALA5306077
Max Phase: Preclinical
Molecular Formula: C20H19N3O3
Molecular Weight: 349.39
Associated Items:
Canonical SMILES: COc1ccc(C(=O)N(C)C)cc1NC(=O)c1ccc2ccccc2n1
Standard InChI: InChI=1S/C20H19N3O3/c1-23(2)20(25)14-9-11-18(26-3)17(12-14)22-19(24)16-10-8-13-6-4-5-7-15(13)21-16/h4-12H,1-3H3,(H,22,24)
Standard InChI Key: CXTHKCDMAIUJEY-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: | 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: 349.39 | Molecular Weight (Monoisotopic): 349.1426 | AlogP: 3.20 | #Rotatable Bonds: 4 |
Polar Surface Area: 71.53 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 1 |
#RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
CX Acidic pKa: | CX Basic pKa: | CX LogP: 2.75 | CX LogD: 2.75 |
Aromatic Rings: 3 | Heavy Atoms: 26 | QED Weighted: 0.79 | Np Likeness Score: -1.69 |
1. Institute for Molecular Medicine Finland - High Throughput Biomedicine Unit. (2023) ECBD screening data for assay EOS300108, [10.6019/EOS300108] |
Source(1):