ID: ALA3187010
Chembl Id: CHEMBL3187010
PubChem CID: 630854
Max Phase: Preclinical
Molecular Formula: C19H18N2O4
Molecular Weight: 338.36
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CCc1cc(-c2n[nH]cc2-c2ccc3c(c2)OCCO3)c(O)cc1O
Standard InChI: InChI=1S/C19H18N2O4/c1-2-11-7-13(16(23)9-15(11)22)19-14(10-20-21-19)12-3-4-17-18(8-12)25-6-5-24-17/h3-4,7-10,22-23H,2,5-6H2,1H3,(H,20,21)
Standard InChI Key: RTNZWGMBYCVCPK-UHFFFAOYSA-N
| 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: 338.36 | Molecular Weight (Monoisotopic): 338.1267 | AlogP: 3.49 | #Rotatable Bonds: 3 |
| Polar Surface Area: 87.60 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 3 |
| #RO5 Violations: ┄ | HBA (Lipinski): 6 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 8.76 | CX Basic pKa: 2.10 | CX LogP: 3.82 | CX LogD: 3.80 |
| Aromatic Rings: 3 | Heavy Atoms: 25 | QED Weighted: 0.68 | Np Likeness Score: -0.30 |
| 1. PubChem BioAssay data set, |
Source(1):
