| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA5271210
Max Phase: Preclinical
Molecular Formula: C35H36N4O4
Molecular Weight: 576.70
Associated Items:
Representations
Canonical SMILES: O=C1[C@@H]2Cc3c([nH]c4ccccc34)[C@@H](c3ccc4c(c3)OCO4)N2C(=O)CN1CCC1CCN(Cc2ccccc2)CC1
Standard InChI: InChI=1S/C35H36N4O4/c40-32-21-38(17-14-23-12-15-37(16-13-23)20-24-6-2-1-3-7-24)35(41)29-19-27-26-8-4-5-9-28(26)36-33(27)34(39(29)32)25-10-11-30-31(18-25)43-22-42-30/h1-11,18,23,29,34,36H,12-17,19-22H2/t29-,34+/m0/s1
Standard InChI Key: KVANOXIAOYTXBY-ZBWWXOROSA-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 |
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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 |
|---|
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: 576.70 | Molecular Weight (Monoisotopic): 576.2737 | AlogP: 4.88 | #Rotatable Bonds: 6 |
| Polar Surface Area: 78.11 | Molecular Species: BASE | HBA: 5 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 8 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: 9.28 | CX LogP: 4.22 | CX LogD: 2.34 |
| Aromatic Rings: 4 | Heavy Atoms: 43 | QED Weighted: 0.35 | Np Likeness Score: -0.54 |
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):