ID: ALA3769469
Chembl Id: CHEMBL3769469
PubChem CID: 127025412
Max Phase: Preclinical
Molecular Formula: C19H35NO4
Molecular Weight: 341.49
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CCCCCCCCCCCCCCC(=O)C(=O)N[C@@H](C)C(=O)O
Standard InChI: InChI=1S/C19H35NO4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-17(21)18(22)20-16(2)19(23)24/h16H,3-15H2,1-2H3,(H,20,22)(H,23,24)/t16-/m0/s1
Standard InChI Key: LOAOKESTGXTVSA-INIZCTEOSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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| 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 |
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| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
| Molecular Weight: 341.49 | Molecular Weight (Monoisotopic): 341.2566 | AlogP: 4.24 | #Rotatable Bonds: 16 |
| Polar Surface Area: 83.47 | Molecular Species: ACID | HBA: 3 | HBD: 2 |
| #RO5 Violations: ┄ | HBA (Lipinski): 5 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 3.77 | CX Basic pKa: ┄ | CX LogP: 5.56 | CX LogD: 2.29 |
| Aromatic Rings: ┄ | Heavy Atoms: 24 | QED Weighted: 0.32 | Np Likeness Score: 0.07 |
| 1. Vasilakaki S, Barbayianni E, Leonis G, Papadopoulos MG, Mavromoustakos T, Gelb MH, Kokotos G.. (2016) Development of a potent 2-oxoamide inhibitor of secreted phospholipase A2 guided by molecular docking calculations and molecular dynamics simulations., 24 (8): [PMID:26970660] [10.1016/j.bmc.2016.02.040] |
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