ID: ALA4536076
Chembl Id: CHEMBL4536076
Cas Number: 92199-30-9
PubChem CID: 21920336
Max Phase: Preclinical
Molecular Formula: C14H13NO
Molecular Weight: 211.26
Molecule Type: Unknown
Associated Items:
Canonical SMILES: NC(=O)c1ccc(Cc2ccccc2)cc1
Standard InChI: InChI=1S/C14H13NO/c15-14(16)13-8-6-12(7-9-13)10-11-4-2-1-3-5-11/h1-9H,10H2,(H2,15,16)
Standard InChI Key: BGTIIRYHWGADFD-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 |
|---|
| 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: Unknown | 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: 211.26 | Molecular Weight (Monoisotopic): 211.0997 | AlogP: 2.38 | #Rotatable Bonds: 3 |
| Polar Surface Area: 43.09 | Molecular Species: NEUTRAL | HBA: 1 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 2 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: ┄ | CX LogP: 2.92 | CX LogD: 2.92 |
| Aromatic Rings: 2 | Heavy Atoms: 16 | QED Weighted: 0.83 | Np Likeness Score: -0.57 |
| 1. Giordanetto F, Pettersen D, Starke I, Nordberg P, Dahlström M, Knerr L, Selmi N, Rosengren B, Larsson LO, Sandmark J, Castaldo M, Dekker N, Karlsson U, Hurt-Camejo E.. (2016) Discovery of AZD2716: A Novel Secreted Phospholipase A2 (sPLA2) Inhibitor for the Treatment of Coronary Artery Disease., 7 (10): [PMID:27774123] [10.1021/acsmedchemlett.6b00188] |
Source(1):
