ID: ALA5269863
Chembl Id: CHEMBL5269863
Max Phase: Preclinical
Molecular Formula: C15H10ClNO
Molecular Weight: 255.70
Associated Items:
Canonical SMILES: O=C1/C(=C/c2cccnc2Cl)Cc2ccccc21
Standard InChI: InChI=1S/C15H10ClNO/c16-15-11(5-3-7-17-15)9-12-8-10-4-1-2-6-13(10)14(12)18/h1-7,9H,8H2/b12-9+
Standard InChI Key: OUQQWHNVCNSIOB-FMIVXFBMSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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| 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 |
|---|
| Molecular Weight: 255.70 | Molecular Weight (Monoisotopic): 255.0451 | AlogP: 3.56 | #Rotatable Bonds: 1 |
| Polar Surface Area: 29.96 | Molecular Species: NEUTRAL | HBA: 2 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 2 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 1.00 | CX LogP: 3.50 | CX LogD: 3.50 |
| Aromatic Rings: 2 | Heavy Atoms: 18 | QED Weighted: 0.58 | Np Likeness Score: -0.71 |
| 1. Lazinski LM, Royal G, Robin M, Maresca M, Haudecoeur R.. (2022) Bioactive Aurones, Indanones, and Other Hemiindigoid Scaffolds: Medicinal Chemistry and Photopharmacology Perspectives., 65 (19.0): [PMID:36126323] [10.1021/acs.jmedchem.2c01150] |
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