ID: ALA3798070
Chembl Id: CHEMBL3798070
PubChem CID: 127047095
Max Phase: Preclinical
Molecular Formula: C19H31NO3
Molecular Weight: 321.46
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CCCCCCCC[C@@H]1CCCc2[nH]c(CO)c(OC)c(=O)c21
Standard InChI: InChI=1S/C19H31NO3/c1-3-4-5-6-7-8-10-14-11-9-12-15-17(14)18(22)19(23-2)16(13-21)20-15/h14,21H,3-13H2,1-2H3,(H,20,22)/t14-/m1/s1
Standard InChI Key: DDWNKXWEQSXNNX-CQSZACIVSA-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 |
|---|
| 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: 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: 321.46 | Molecular Weight (Monoisotopic): 321.2304 | AlogP: 4.05 | #Rotatable Bonds: 9 |
| Polar Surface Area: 62.32 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 11.44 | CX Basic pKa: | CX LogP: 3.79 | CX LogD: 3.79 |
| Aromatic Rings: 1 | Heavy Atoms: 23 | QED Weighted: 0.67 | Np Likeness Score: 0.83 |
| 1. Cretton S, Dorsaz S, Azzollini A, Favre-Godal Q, Marcourt L, Ebrahimi SN, Voinesco F, Michellod E, Sanglard D, Gindro K, Wolfender JL, Cuendet M, Christen P.. (2016) Antifungal Quinoline Alkaloids from Waltheria indica., 79 (2): [PMID:26848627] [10.1021/acs.jnatprod.5b00896] |
Source(1):
