ID: ALA2132835
Chembl Id: CHEMBL2132835
PubChem CID: 53364494
Max Phase: Preclinical
Molecular Formula: C27H25N3O2
Molecular Weight: 423.52
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: Cc1cc(N2CCN(C(=O)Oc3ccc(-c4ccccc4)cc3)CC2)c2ccccc2n1
Standard InChI: InChI=1S/C27H25N3O2/c1-20-19-26(24-9-5-6-10-25(24)28-20)29-15-17-30(18-16-29)27(31)32-23-13-11-22(12-14-23)21-7-3-2-4-8-21/h2-14,19H,15-18H2,1H3
Standard InChI Key: VJMDOENKGACNEX-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: 423.52 | Molecular Weight (Monoisotopic): 423.1947 | AlogP: 5.53 | #Rotatable Bonds: 3 |
| Polar Surface Area: 45.67 | Molecular Species: BASE | HBA: 4 | HBD: ┄ |
| #RO5 Violations: 1 | HBA (Lipinski): 5 | HBD (Lipinski): ┄ | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: ┄ | CX Basic pKa: 8.68 | CX LogP: 5.37 | CX LogD: 4.18 |
| Aromatic Rings: 4 | Heavy Atoms: 32 | QED Weighted: 0.43 | Np Likeness Score: -1.05 |
| 1. PubChem BioAssay data set, |
| 2. Huang F, Hu H, Wang K, Peng C, Xu W, Zhang Y, Gao J, Liu Y, Zhou H, Huang R, Li M, Shen J, Xu Y.. (2020) Identification of Highly Selective Lipoprotein-Associated Phospholipase A2 (Lp-PLA2) Inhibitors by a Covalent Fragment-Based Approach., 63 (13): [PMID:32459096] [10.1021/acs.jmedchem.0c00372] |
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