ID: ALA350962
Chembl Id: CHEMBL350962
PubChem CID: 44377869
Max Phase: Preclinical
Molecular Formula: C29H23N3O4
Molecular Weight: 477.52
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: Nc1cccc(-c2ccc(C(=O)N3CCc4c([nH]c5ccccc45)C3c3ccc4c(c3)OCO4)o2)c1
Standard InChI: InChI=1S/C29H23N3O4/c30-19-5-3-4-17(14-19)23-10-11-25(36-23)29(33)32-13-12-21-20-6-1-2-7-22(20)31-27(21)28(32)18-8-9-24-26(15-18)35-16-34-24/h1-11,14-15,28,31H,12-13,16,30H2
Standard InChI Key: DLMMAXIRKZBLPE-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: 477.52 | Molecular Weight (Monoisotopic): 477.1689 | AlogP: 5.53 | #Rotatable Bonds: 3 |
| Polar Surface Area: 93.72 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 2 |
| #RO5 Violations: 1 | HBA (Lipinski): 7 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: ┄ | CX Basic pKa: 3.50 | CX LogP: 4.26 | CX LogD: 4.26 |
| Aromatic Rings: 5 | Heavy Atoms: 36 | QED Weighted: 0.33 | Np Likeness Score: -0.59 |
| 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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