ID: ALA1743214
Chembl Id: CHEMBL1743214
Cas Number: 67252-82-8
PubChem CID: 114730
Max Phase: Preclinical
Molecular Formula: C18H14O3
Molecular Weight: 278.31
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: OC1c2ccc3c(ccc4ccccc43)c2C2OC2C1O
Standard InChI: InChI=1S/C18H14O3/c19-15-13-8-7-11-10-4-2-1-3-9(10)5-6-12(11)14(13)17-18(21-17)16(15)20/h1-8,15-20H
Standard InChI Key: KPTYXJLOWLVCMU-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: 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 |
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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: 278.31 | Molecular Weight (Monoisotopic): 278.0943 | AlogP: 2.84 | #Rotatable Bonds: ┄ |
| Polar Surface Area: 52.99 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 2 |
| #RO5 Violations: ┄ | HBA (Lipinski): 3 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 12.81 | CX Basic pKa: ┄ | CX LogP: 2.27 | CX LogD: 2.27 |
| Aromatic Rings: 3 | Heavy Atoms: 21 | QED Weighted: 0.49 | Np Likeness Score: 1.40 |
| 1. (2008) Casarett and Doull's Toxicology The Basic Science of Poisons, 7th edition, |
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