ID: ALA3769600
Chembl Id: CHEMBL3769600
PubChem CID: 127025682
Max Phase: Preclinical
Molecular Formula: C21H37NO6
Molecular Weight: 399.53
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CCCCCCCCCCCCCCC(=O)C(=O)N[C@@H](CCC(=O)O)C(=O)O
Standard InChI: InChI=1S/C21H37NO6/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-18(23)20(26)22-17(21(27)28)15-16-19(24)25/h17H,2-16H2,1H3,(H,22,26)(H,24,25)(H,27,28)/t17-/m0/s1
Standard InChI Key: GIQLSFLLXKAYCS-KRWDZBQOSA-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 |
|---|
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
| Molecular Weight: 399.53 | Molecular Weight (Monoisotopic): 399.2621 | AlogP: 4.08 | #Rotatable Bonds: 19 |
| Polar Surface Area: 120.77 | Molecular Species: ACID | HBA: 4 | HBD: 3 |
| #RO5 Violations: ┄ | HBA (Lipinski): 7 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 3.40 | CX Basic pKa: ┄ | CX LogP: 5.21 | CX LogD: -1.30 |
| Aromatic Rings: ┄ | Heavy Atoms: 28 | QED Weighted: 0.22 | Np Likeness Score: 0.39 |
| 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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