ID: ALA455833
Chembl Id: CHEMBL455833
PubChem CID: 44563014
Max Phase: Preclinical
Molecular Formula: C31H28O11
Molecular Weight: 576.55
Molecule Type: Small molecule
Associated Items:
Synonyms: NSC-143099 | CHEMBL455833|BDBM50246210|2-(3,4-dihydroxyphenyl)-4-(7-(3,4-dihydroxyphenyl)-2,4,6-trihydroxy-5,6,7,8-tetrahydronaphthalen-1-yl)chroman-3,5,7-triol
Canonical SMILES: Oc1cc(O)c2c(c1)OC(c1ccc(O)c(O)c1)C(O)C2c1c(O)cc(O)c2c1CC(c1ccc(O)c(O)c1)C(O)C2
Standard InChI: InChI=1S/C31H28O11/c32-14-7-24(39)28-26(8-14)42-31(13-2-4-19(34)23(38)6-13)30(41)29(28)27-17-9-15(12-1-3-18(33)22(37)5-12)20(35)10-16(17)21(36)11-25(27)40/h1-8,11,15,20,29-41H,9-10H2
Standard InChI Key: XMIJRXVCFAOTEG-UHFFFAOYSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| 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: 576.55 | Molecular Weight (Monoisotopic): 576.1632 | AlogP: 3.20 | #Rotatable Bonds: 3 |
| Polar Surface Area: 211.53 | Molecular Species: NEUTRAL | HBA: 11 | HBD: 10 |
| #RO5 Violations: 3 | HBA (Lipinski): 11 | HBD (Lipinski): 10 | #RO5 Violations (Lipinski): 3 |
| CX Acidic pKa: 8.75 | CX Basic pKa: ┄ | CX LogP: 3.64 | CX LogD: 3.62 |
| Aromatic Rings: 4 | Heavy Atoms: 42 | QED Weighted: 0.16 | Np Likeness Score: 1.71 |
| 1. Welch KT, Turner TA, Preast CE.. (2008) Rational design of novel glycomimetics: inhibitors of concanavalin A., 18 (24): [PMID:18990567] [10.1016/j.bmcl.2008.09.095] |
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