ID: ALA349947
Chembl Id: CHEMBL349947
PubChem CID: 11049430
Max Phase: Preclinical
Molecular Formula: C30H26N4O4
Molecular Weight: 506.56
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: COc1ccc(-c2cnc(N3CCc4c([nH]c5ccccc45)C3c3ccc4c(c3)OCO4)nc2)cc1OC
Standard InChI: InChI=1S/C30H26N4O4/c1-35-24-9-7-18(13-26(24)36-2)20-15-31-30(32-16-20)34-12-11-22-21-5-3-4-6-23(21)33-28(22)29(34)19-8-10-25-27(14-19)38-17-37-25/h3-10,13-16,29,33H,11-12,17H2,1-2H3
Standard InChI Key: DQBJCYDEYXHIFJ-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: 506.56 | Molecular Weight (Monoisotopic): 506.1954 | AlogP: 5.52 | #Rotatable Bonds: 5 |
| Polar Surface Area: 81.73 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 1 |
| #RO5 Violations: 2 | HBA (Lipinski): 8 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: ┄ | CX Basic pKa: 2.63 | CX LogP: 5.36 | CX LogD: 5.36 |
| Aromatic Rings: 5 | Heavy Atoms: 38 | QED Weighted: 0.34 | Np Likeness Score: -0.23 |
| 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. 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] |
| 3. 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):
