ID: ALA3329966
Chembl Id: CHEMBL3329966
PubChem CID: 66753067
Max Phase: Preclinical
Molecular Formula: C18H14N2O4
Molecular Weight: 322.32
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: O=C1C=C(Nc2ccc(O)cc2)C(=O)C=C1Nc1ccc(O)cc1
Standard InChI: InChI=1S/C18H14N2O4/c21-13-5-1-11(2-6-13)19-15-9-18(24)16(10-17(15)23)20-12-3-7-14(22)8-4-12/h1-10,19-22H
Standard InChI Key: ONYMBUNPCINXAG-UHFFFAOYSA-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 |
|---|
| 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: 322.32 | Molecular Weight (Monoisotopic): 322.0954 | AlogP: 2.54 | #Rotatable Bonds: 4 |
| Polar Surface Area: 98.66 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 4 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 9.73 | CX Basic pKa: | CX LogP: 2.25 | CX LogD: 2.25 |
| Aromatic Rings: 2 | Heavy Atoms: 24 | QED Weighted: 0.51 | Np Likeness Score: 0.40 |
| 1. MacGregor KA, Abdel-Hamid MK, Odell LR, Chau N, Whiting A, Robinson PJ, McCluskey A.. (2014) Development of quinone analogues as dynamin GTPase inhibitors., 85 [PMID:25084145] [10.1016/j.ejmech.2014.06.070] |
Source(1):
