ID: ALA166025
Chembl Id: CHEMBL166025
PubChem CID: 44378187
Max Phase: Preclinical
Molecular Formula: C29H21N3O6
Molecular Weight: 507.50
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: O=C(c1ccc(-c2ccc([N+](=O)[O-])cc2)o1)N1CCc2c([nH]c3ccccc23)C1c1ccc2c(c1)OCO2
Standard InChI: InChI=1S/C29H21N3O6/c33-29(25-12-11-23(38-25)17-5-8-19(9-6-17)32(34)35)31-14-13-21-20-3-1-2-4-22(20)30-27(21)28(31)18-7-10-24-26(15-18)37-16-36-24/h1-12,15,28,30H,13-14,16H2
Standard InChI Key: FTPNDTDWYBYXCF-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: 507.50 | Molecular Weight (Monoisotopic): 507.1430 | AlogP: 5.85 | #Rotatable Bonds: 4 |
| Polar Surface Area: 110.84 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 1 |
| #RO5 Violations: 2 | HBA (Lipinski): 9 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: ┄ | CX Basic pKa: ┄ | CX LogP: 5.03 | CX LogD: 5.03 |
| Aromatic Rings: 5 | Heavy Atoms: 38 | QED Weighted: 0.24 | Np Likeness Score: -0.78 |
| 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] |
Source(1):
