| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA5275356
Max Phase: Preclinical
Molecular Formula: C35H38N4O3
Molecular Weight: 562.71
Associated Items:
Representations
Canonical SMILES: COc1ccc([C@@H]2c3[nH]c4ccccc4c3C[C@H]3C(=O)N(CCC4CCN(Cc5ccccc5)CC4)CC(=O)N23)cc1
Standard InChI: InChI=1S/C35H38N4O3/c1-42-27-13-11-26(12-14-27)34-33-29(28-9-5-6-10-30(28)36-33)21-31-35(41)38(23-32(40)39(31)34)20-17-24-15-18-37(19-16-24)22-25-7-3-2-4-8-25/h2-14,24,31,34,36H,15-23H2,1H3/t31-,34+/m0/s1
Standard InChI Key: NGKJYYMHPLWVQZ-AFPLUKJUSA-N
Associated Targets(Human)
Phosphodiesterase 5A 5113 Activities
Acetylcholinesterase 18204 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Associated Targets(non-human)
Acetylcholinesterase 2577 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: | Topical: No | First In Class: No | Black Box: No |
| Chirality: No | Availability: No | Prodrug: No |
Drug Indications
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
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Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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Properties
| Molecular Weight: 562.71 | Molecular Weight (Monoisotopic): 562.2944 | AlogP: 5.16 | #Rotatable Bonds: 7 |
| Polar Surface Area: 68.88 | Molecular Species: BASE | HBA: 4 | HBD: 1 |
| #RO5 Violations: 2 | HBA (Lipinski): 7 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: | CX Basic pKa: 9.28 | CX LogP: 4.44 | CX LogD: 2.56 |
| Aromatic Rings: 4 | Heavy Atoms: 42 | QED Weighted: 0.34 | Np Likeness Score: -0.64 |
References
| 1. Nadur NF, de Azevedo LL, Caruso L, Graebin CS, Lacerda RB, Kümmerle AE.. (2021) The long and winding road of designing phosphodiesterase inhibitors for the treatment of heart failure., 212 [PMID:33412421] [10.1016/j.ejmech.2020.113123] |
| 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
Source(1):