ID: ALA2332175
Chembl Id: CHEMBL2332175
PubChem CID: 71568925
Max Phase: Preclinical
Molecular Formula: C17H13ClO3
Molecular Weight: 300.74
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: O=C(/C=C/C=C/c1ccc(Cl)cc1)c1ccc(O)cc1O
Standard InChI: InChI=1S/C17H13ClO3/c18-13-7-5-12(6-8-13)3-1-2-4-16(20)15-10-9-14(19)11-17(15)21/h1-11,19,21H/b3-1+,4-2+
Standard InChI Key: KFSHJLWFYLYSAX-ZPUQHVIOSA-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: 300.74 | Molecular Weight (Monoisotopic): 300.0553 | AlogP: 4.20 | #Rotatable Bonds: 4 |
| Polar Surface Area: 57.53 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 2 |
| #RO5 Violations: ┄ | HBA (Lipinski): 3 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 7.12 | CX Basic pKa: ┄ | CX LogP: 5.06 | CX LogD: 4.59 |
| Aromatic Rings: 2 | Heavy Atoms: 21 | QED Weighted: 0.51 | Np Likeness Score: 0.52 |
| 1. Desideri N, Fioravanti R, Proietti Monaco L, Biava M, Yáñez M, Ortuso F, Alcaro S.. (2013) 1,5-Diphenylpenta-2,4-dien-1-ones as potent and selective monoamine oxidase-B inhibitors., 59 [PMID:23207410] [10.1016/j.ejmech.2012.11.006] |
| 2. Tripathi AC, Upadhyay S, Paliwal S, Saraf SK.. (2018) Privileged scaffolds as MAO inhibitors: Retrospect and prospects., 145 [PMID:29335210] [10.1016/j.ejmech.2018.01.003] |
Source(1):
