ID: ALA1908070
Max Phase: Preclinical
Molecular Formula: C19H14O5
Molecular Weight: 322.32
Molecule Type: Small molecule
Associated Items:
Synonyms (1): Phenyltrihydroxyfluorone
Synonyms from Alternative Forms(1):
Canonical SMILES: O=C1C=C2Oc3cc(O)c(O)cc3C(c3ccccc3)C2C=C1O
Standard InChI: InChI=1S/C19H14O5/c20-13-6-11-17(8-15(13)22)24-18-9-16(23)14(21)7-12(18)19(11)10-4-2-1-3-5-10/h1-9,11,19-21,23H
Standard InChI Key: HJXNPCANOKBLNK-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 |
|---|
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
| Molecular Weight: 322.32 | Molecular Weight (Monoisotopic): 322.0841 | AlogP: 3.15 | #Rotatable Bonds: 1 |
| Polar Surface Area: 86.99 | Molecular Species: ACID | HBA: 5 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 2.45 | CX Basic pKa: | CX LogP: 2.73 | CX LogD: 0.45 |
| Aromatic Rings: 2 | Heavy Atoms: 24 | QED Weighted: 0.70 | Np Likeness Score: 1.22 |
| 1. Tukey RH, Strassburg CP.. (2000) Human UDP-glucuronosyltransferases: metabolism, expression, and disease., 40 (1): [PMID:10836148] [10.1146/annurev.pharmtox.40.1.581] |
Source(1):
