ID: ALA4287957
Chembl Id: CHEMBL4287957
Cas Number: 37009-33-9
PubChem CID: 292294
Max Phase: Preclinical
Molecular Formula: C20H15NO4
Molecular Weight: 333.34
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: O=C1C(O)=Cc2cn(CCO)c(=O)c3ccc(-c4ccccc4)c1c23
Standard InChI: InChI=1S/C20H15NO4/c22-9-8-21-11-13-10-16(23)19(24)18-14(12-4-2-1-3-5-12)6-7-15(17(13)18)20(21)25/h1-7,10-11,22-23H,8-9H2
Standard InChI Key: KYGKKHALBWGHMI-UHFFFAOYSA-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: Yes | 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 |
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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: 333.34 | Molecular Weight (Monoisotopic): 333.1001 | AlogP: 2.76 | #Rotatable Bonds: 3 |
| Polar Surface Area: 79.53 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 2 |
| #RO5 Violations: ┄ | HBA (Lipinski): 5 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 9.21 | CX Basic pKa: ┄ | CX LogP: 1.63 | CX LogD: 1.63 |
| Aromatic Rings: 3 | Heavy Atoms: 25 | QED Weighted: 0.77 | Np Likeness Score: 0.43 |
| 1. Chen Y, Paetz C, Schneider B.. (2018) Precursor-Directed Biosynthesis of Phenylbenzoisoquinolindione Alkaloids and the Discovery of a Phenylphenalenone-Based Plant Defense Mechanism., 81 (4): [PMID:29509420] [10.1021/acs.jnatprod.7b00885] |
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