ID: ALA355944
Chembl Id: CHEMBL355944
PubChem CID: 9955004
Max Phase: Preclinical
Molecular Formula: C26H22N2O5
Molecular Weight: 442.47
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: Cc1c(C(=O)C(N)=O)c2c(OCC(=O)O)cccc2n1Cc1cccc(-c2ccccc2)c1
Standard InChI: InChI=1S/C26H22N2O5/c1-16-23(25(31)26(27)32)24-20(11-6-12-21(24)33-15-22(29)30)28(16)14-17-7-5-10-19(13-17)18-8-3-2-4-9-18/h2-13H,14-15H2,1H3,(H2,27,32)(H,29,30)
Standard InChI Key: CXAFWBHDYGONMZ-UHFFFAOYSA-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 |
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| Molecular Weight: 442.47 | Molecular Weight (Monoisotopic): 442.1529 | AlogP: 3.80 | #Rotatable Bonds: 8 |
| 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: 3.54 | CX Basic pKa: ┄ | CX LogP: 3.90 | CX LogD: 0.53 |
| Aromatic Rings: 4 | Heavy Atoms: 33 | QED Weighted: 0.32 | Np Likeness Score: -0.73 |
| 1. Draheim SE, Bach NJ, Dillard RD, Berry DR, Carlson DG, Chirgadze NY, Clawson DK, Hartley LW, Johnson LM, Jones ND, McKinney ER, Mihelich ED, Olkowski JL, Schevitz RW, Smith AC, Snyder DW, Sommers CD, Wery JP.. (1996) Indole inhibitors of human nonpancreatic secretory phospholipase A2. 3. Indole-3-glyoxamides., 39 (26): [PMID:8978844] [10.1021/jm960487f] |
| 2. Robello M, Barresi E, Baglini E, Salerno S, Taliani S, Settimo FD.. (2021) The Alpha Keto Amide Moiety as a Privileged Motif in Medicinal Chemistry: Current Insights and Emerging Opportunities., 64 (7.0): [PMID:33764065] [10.1021/acs.jmedchem.0c01808] |
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