ID: ALA4755465
Chembl Id: CHEMBL4755465
PubChem CID: 141764461
Max Phase: Preclinical
Molecular Formula: C23H28FN3O3
Molecular Weight: 413.49
Molecule Type: Unknown
Associated Items:
Canonical SMILES: COc1ccc(CNc2ccc(N3CCOCC3)c(C(=O)NCC3CC3)c2)cc1F
Standard InChI: InChI=1S/C23H28FN3O3/c1-29-22-7-4-17(12-20(22)24)15-25-18-5-6-21(27-8-10-30-11-9-27)19(13-18)23(28)26-14-16-2-3-16/h4-7,12-13,16,25H,2-3,8-11,14-15H2,1H3,(H,26,28)
Standard InChI Key: SFZPCTIZWWIVOU-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: Unknown | 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: 413.49 | Molecular Weight (Monoisotopic): 413.2115 | AlogP: 3.42 | #Rotatable Bonds: 8 |
| Polar Surface Area: 62.83 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 2 |
| #RO5 Violations: ┄ | HBA (Lipinski): 6 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: 4.86 | CX LogP: 2.90 | CX LogD: 2.90 |
| Aromatic Rings: 2 | Heavy Atoms: 30 | QED Weighted: 0.69 | Np Likeness Score: -1.79 |
| 1. Tian W,Guo J,Zhang Q,Fang S,Zhou R,Hu J,Wang M,Zhang Y,Guo JM,Chen Z,Zhu J,Zheng C. (2021) The discovery of novel small molecule allosteric activators of aldehyde dehydrogenase 2., 212 [PMID:33383258] [10.1016/j.ejmech.2020.113119] |
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