ID: ALA349204
Chembl Id: CHEMBL349204
PubChem CID: 44378199
Max Phase: Preclinical
Molecular Formula: C31H25N3O5
Molecular Weight: 519.56
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CC(=O)Nc1ccc(-c2ccc(C(=O)N3CCc4c([nH]c5ccccc45)C3c3ccc4c(c3)OCO4)o2)cc1
Standard InChI: InChI=1S/C31H25N3O5/c1-18(35)32-21-9-6-19(7-10-21)25-12-13-27(39-25)31(36)34-15-14-23-22-4-2-3-5-24(22)33-29(23)30(34)20-8-11-26-28(16-20)38-17-37-26/h2-13,16,30,33H,14-15,17H2,1H3,(H,32,35)
Standard InChI Key: CESZVDFKPQPIGI-UHFFFAOYSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| 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: 519.56 | Molecular Weight (Monoisotopic): 519.1794 | AlogP: 5.90 | #Rotatable Bonds: 4 |
| Polar Surface Area: 96.80 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 2 |
| #RO5 Violations: 2 | HBA (Lipinski): 8 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 13.95 | CX Basic pKa: ┄ | CX LogP: 4.33 | CX LogD: 4.33 |
| Aromatic Rings: 5 | Heavy Atoms: 39 | QED Weighted: 0.31 | Np Likeness Score: -0.76 |
| 1. Sui Z, Guan J, Macielag MJ, Jiang W, Qiu Y, Kraft P, Bhattacharjee S, John TM, Craig E, Haynes-Johnson D, Clancy J.. (2003) Synthesis and biological activities of novel beta-carbolines as PDE5 inhibitors., 13 (4): [PMID:12639576] [10.1016/s0960-894x(02)01036-3] |
| 2. Beato A, Gori A, Boucherle B, Peuchmaur M, Haudecoeur R.. (2021) β-Carboline as a Privileged Scaffold for Multitarget Strategies in Alzheimer's Disease Therapy., 64 (3.0): [PMID:33528252] [10.1021/acs.jmedchem.0c01887] |
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