ID: ALA5279998
Chembl Id: CHEMBL5279998
Max Phase: Preclinical
Molecular Formula: C25H23ClN2O3
Molecular Weight: 434.92
Associated Items:
Canonical SMILES: Cc1cccc2cc(C(c3c(O)c4ccccc4oc3=O)N3CCCCC3)c(Cl)nc12
Standard InChI: InChI=1S/C25H23ClN2O3/c1-15-8-7-9-16-14-18(24(26)27-21(15)16)22(28-12-5-2-6-13-28)20-23(29)17-10-3-4-11-19(17)31-25(20)30/h3-4,7-11,14,22,29H,2,5-6,12-13H2,1H3
Standard InChI Key: IHGCGAMAFLWECN-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: | 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: 434.92 | Molecular Weight (Monoisotopic): 434.1397 | AlogP: 5.58 | #Rotatable Bonds: 3 |
| Polar Surface Area: 66.57 | Molecular Species: ACID | HBA: 5 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 4.57 | CX Basic pKa: 7.51 | CX LogP: 3.16 | CX LogD: 2.97 |
| Aromatic Rings: 4 | Heavy Atoms: 31 | QED Weighted: 0.34 | Np Likeness Score: -0.63 |
| 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] |
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