ID: ALA1329106
Chembl Id: CHEMBL1329106
PubChem CID: 3247981
Max Phase: Preclinical
Molecular Formula: C23H17NO5
Molecular Weight: 387.39
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: COc1cccc(C2c3c(oc4ccccc4c3=O)C(=O)N2Cc2ccco2)c1
Standard InChI: InChI=1S/C23H17NO5/c1-27-15-7-4-6-14(12-15)20-19-21(25)17-9-2-3-10-18(17)29-22(19)23(26)24(20)13-16-8-5-11-28-16/h2-12,20H,13H2,1H3
Standard InChI Key: UIFBKKNBRCBPGG-UHFFFAOYSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| 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: 387.39 | Molecular Weight (Monoisotopic): 387.1107 | AlogP: 4.14 | #Rotatable Bonds: 4 |
| Polar Surface Area: 72.89 | Molecular Species: NEUTRAL | HBA: 5 | HBD: ┄ |
| #RO5 Violations: ┄ | HBA (Lipinski): 6 | HBD (Lipinski): ┄ | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 11.48 | CX Basic pKa: ┄ | CX LogP: 2.98 | CX LogD: 2.98 |
| Aromatic Rings: 4 | Heavy Atoms: 29 | QED Weighted: 0.53 | Np Likeness Score: -0.89 |
| 1. PubChem BioAssay data set, |
Source(1):
