| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5278646
Max Phase: Preclinical
Molecular Formula: C25H25BrN4O4
Molecular Weight: 525.40
Associated Items:
Representations
Canonical SMILES: O=C(CCCCN1CC(=O)N2[C@H](c3ccc(Br)cc3)c3[nH]c4ccccc4c3C[C@@H]2C1=O)NO
Standard InChI: InChI=1S/C25H25BrN4O4/c26-16-10-8-15(9-11-16)24-23-18(17-5-1-2-6-19(17)27-23)13-20-25(33)29(14-22(32)30(20)24)12-4-3-7-21(31)28-34/h1-2,5-6,8-11,20,24,27,34H,3-4,7,12-14H2,(H,28,31)/t20-,24-/m1/s1
Standard InChI Key: ZXISGKHCHKOQBB-HYBUGGRVSA-N
Associated Targets(Human)
Phosphodiesterase 5A 5113 Activities
Histone deacetylase 6747 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 |
|---|
Properties
| Molecular Weight: 525.40 | Molecular Weight (Monoisotopic): 524.1059 | AlogP: 3.29 | #Rotatable Bonds: 6 |
| Polar Surface Area: 105.74 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 3 |
| #RO5 Violations: 1 | HBA (Lipinski): 8 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 8.91 | CX Basic pKa: | CX LogP: 2.42 | CX LogD: 2.41 |
| Aromatic Rings: 3 | Heavy Atoms: 34 | QED Weighted: 0.26 | Np Likeness Score: -0.49 |
References
| 1. 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):