ID: ALA3770241
Chembl Id: CHEMBL3770241
PubChem CID: 127025409
Max Phase: Preclinical
Molecular Formula: C22H41NO4
Molecular Weight: 383.57
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CCCCCCCCCCCCCCC(=O)C(=O)N[C@H](C(=O)O)C(C)(C)C
Standard InChI: InChI=1S/C22H41NO4/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18(24)20(25)23-19(21(26)27)22(2,3)4/h19H,5-17H2,1-4H3,(H,23,25)(H,26,27)/t19-/m1/s1
Standard InChI Key: MEFXWBXPVCBOIA-LJQANCHMSA-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: 383.57 | Molecular Weight (Monoisotopic): 383.3036 | AlogP: 5.26 | #Rotatable Bonds: 16 |
| Polar Surface Area: 83.47 | Molecular Species: ACID | HBA: 3 | HBD: 2 |
| #RO5 Violations: 1 | HBA (Lipinski): 5 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 3.99 | CX Basic pKa: ┄ | CX LogP: 6.83 | CX LogD: 3.66 |
| Aromatic Rings: ┄ | Heavy Atoms: 27 | QED Weighted: 0.28 | Np Likeness Score: 0.31 |
| 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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