ID: ALA5274216
Chembl Id: CHEMBL5274216
Max Phase: Preclinical
Molecular Formula: C19H22O4
Molecular Weight: 314.38
Associated Items:
Canonical SMILES: C=CC(C)(C)c1cc2cc3c(cc2oc1=O)OC(C)(C)[C@@H](O)C3
Standard InChI: InChI=1S/C19H22O4/c1-6-18(2,3)13-8-11-7-12-9-16(20)19(4,5)23-15(12)10-14(11)22-17(13)21/h6-8,10,16,20H,1,9H2,2-5H3/t16-/m0/s1
Standard InChI Key: GXNOBSWJKBHASE-INIZCTEOSA-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 |
|---|
| Natural Product: Yes | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: | 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: 314.38 | Molecular Weight (Monoisotopic): 314.1518 | AlogP: 3.33 | #Rotatable Bonds: 2 |
| Polar Surface Area: 59.67 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 13.82 | CX Basic pKa: | CX LogP: 3.30 | CX LogD: 3.30 |
| Aromatic Rings: 2 | Heavy Atoms: 23 | QED Weighted: 0.68 | Np Likeness Score: 2.31 |
| 1. Gonçalves GA, Spillere AR, das Neves GM, Kagami LP, von Poser GL, Canto RFS, Eifler-Lima V.. (2020) Natural and synthetic coumarins as antileishmanial agents: A review., 203 [PMID:32668302] [10.1016/j.ejmech.2020.112514] |
Source(1):
