ID: ALA504813
Chembl Id: CHEMBL504813
Cas Number: 383860-19-3
PubChem CID: 10223158
Max Phase: Preclinical
Molecular Formula: C23H24N2O5
Molecular Weight: 408.45
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CC(C)Cc1c(C(=O)C(N)=O)c2c(OCC(=O)O)cccc2n1Cc1ccccc1
Standard InChI: InChI=1S/C23H24N2O5/c1-14(2)11-17-21(22(28)23(24)29)20-16(9-6-10-18(20)30-13-19(26)27)25(17)12-15-7-4-3-5-8-15/h3-10,14H,11-13H2,1-2H3,(H2,24,29)(H,26,27)
Standard InChI Key: WCOSWMKQOOTINK-UHFFFAOYSA-N
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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 |
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| Molecular Weight: 408.45 | Molecular Weight (Monoisotopic): 408.1685 | AlogP: 3.02 | #Rotatable Bonds: 9 |
| Polar Surface Area: 111.62 | Molecular Species: ACID | HBA: 5 | HBD: 2 |
| #RO5 Violations: ┄ | HBA (Lipinski): 7 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 3.48 | CX Basic pKa: ┄ | CX LogP: 3.50 | CX LogD: 0.12 |
| Aromatic Rings: 3 | Heavy Atoms: 30 | QED Weighted: 0.42 | Np Likeness Score: -0.50 |
| 1. Oslund RC, Cermak N, Gelb MH.. (2008) Highly specific and broadly potent inhibitors of mammalian secreted phospholipases A2., 51 (15): [PMID:18605714] [10.1021/jm800422v] |
| 2. Mark Wenlock and Nicholas Tomkinson. Experimental in vitro DMPK and physicochemical data on a set of publicly disclosed compounds, [10.6019/CHEMBL3301361] |
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