ID: ALA1703197
Chembl Id: CHEMBL1703197
PubChem CID: 46238448
Max Phase: Preclinical
Molecular Formula: C29H33NO6
Molecular Weight: 491.58
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CC1=C(C(=O)OCC2CCCO2)C(c2ccccc2OC(C)C)C2C(=O)CC(c3ccco3)CC2=N1
Standard InChI: InChI=1S/C29H33NO6/c1-17(2)36-25-10-5-4-9-21(25)27-26(29(32)35-16-20-8-6-12-33-20)18(3)30-22-14-19(15-23(31)28(22)27)24-11-7-13-34-24/h4-5,7,9-11,13,17,19-20,27-28H,6,8,12,14-16H2,1-3H3
Standard InChI Key: GLENPGRSCNIBIZ-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: 491.58 | Molecular Weight (Monoisotopic): 491.2308 | AlogP: 5.36 | #Rotatable Bonds: 7 |
| Polar Surface Area: 87.33 | Molecular Species: NEUTRAL | HBA: 7 | HBD: ┄ |
| #RO5 Violations: 1 | HBA (Lipinski): 7 | HBD (Lipinski): ┄ | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: ┄ | CX Basic pKa: 4.25 | CX LogP: 4.33 | CX LogD: 4.33 |
| Aromatic Rings: 2 | Heavy Atoms: 36 | QED Weighted: 0.48 | Np Likeness Score: -0.91 |
| 1. PubChem BioAssay data set, |
Source(1):
