ID: ALA98583
Chembl Id: CHEMBL98583
PubChem CID: 22132666
Max Phase: Preclinical
Molecular Formula: C18H17NO4
Molecular Weight: 311.34
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: COc1cccc(Oc2ccnc3cc(OC)c(OC)cc23)c1
Standard InChI: InChI=1S/C18H17NO4/c1-20-12-5-4-6-13(9-12)23-16-7-8-19-15-11-18(22-3)17(21-2)10-14(15)16/h4-11H,1-3H3
Standard InChI Key: SORFICSDHDADIC-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: 311.34 | Molecular Weight (Monoisotopic): 311.1158 | AlogP: 4.05 | #Rotatable Bonds: 5 |
| Polar Surface Area: 49.81 | Molecular Species: NEUTRAL | HBA: 5 | HBD: ┄ |
| #RO5 Violations: ┄ | HBA (Lipinski): 5 | HBD (Lipinski): ┄ | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: 5.89 | CX LogP: 3.16 | CX LogD: 3.15 |
| Aromatic Rings: 3 | Heavy Atoms: 23 | QED Weighted: 0.71 | Np Likeness Score: -0.40 |
| 1. Kubo K, Shimizu T, Ohyama S, Murooka H, Nishitoba T, Kato S, Kobayashi Y, Yagi M, Isoe T, Nakamura K, Osawa T, Izawa T. (1997) A novel series of 4-phenoxyquinolines: potent and highly selective inhibitors of PDGF receptor autophosphorylation, 7 (23): [10.1016/S0960-894X(97)10117-2] |
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