| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3975325
Max Phase: Preclinical
Molecular Formula: C17H12N2
Molecular Weight: 244.30
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: c1ccc(-c2nccc3c2[nH]c2ccccc23)cc1
Standard InChI: InChI=1S/C17H12N2/c1-2-6-12(7-3-1)16-17-14(10-11-18-16)13-8-4-5-9-15(13)19-17/h1-11,19H
Standard InChI Key: WOHXZRIXRLZSBI-UHFFFAOYSA-N
Associated Targets(Human)
APP Tclin Amyloid-beta A4 protein (8510 Activities)
BCHE Tclin Butyrylcholinesterase (7174 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
IDO1 Tchem Indoleamine 2,3-dioxygenase (6650 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
TDO2 Tchem Tryptophan 2,3-dioxygenase (1554 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
HTR5A Tchem Serotonin 5a (5-HT5a) receptor (1433 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
HTR2B Tclin Serotonin 2b (5-HT2b) receptor (10323 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Associated Targets(non-human)
ache Acetylcholinesterase (12221 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Molecule Features
| Natural Product: Yes | 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 |
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: 244.30 | Molecular Weight (Monoisotopic): 244.1000 | AlogP: 4.38 | #Rotatable Bonds: 1 |
| Polar Surface Area: 28.68 | Molecular Species: NEUTRAL | HBA: 1 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 2 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 13.16 | CX Basic pKa: 4.71 | CX LogP: 3.91 | CX LogD: 3.91 |
| Aromatic Rings: 4 | Heavy Atoms: 19 | QED Weighted: 0.53 | Np Likeness Score: 0.02 |
References
| 1. Horton W, Sood A, Peerannawar S, Kugyela N, Kulkarni A, Tulsan R, Tran CD, Soule J, LeVine H, Török B, Török M.. (2017) Synthesis and application of β-carbolines as novel multi-functional anti-Alzheimer's disease agents., 27 (2): [PMID:27923619] [10.1016/j.bmcl.2016.11.067] |
| 2. Zhang Y, Li Y, Chen X, Chen X, Chen C, Wang L, Dong X, Wang G, Gu R, Li F, Han F, Chen D.. (2022) Discovery of 1-(Hetero)aryl-β-carboline Derivatives as IDO1/TDO Dual Inhibitors with Antidepressant Activity., 65 (16.0): [PMID:35938398] [10.1021/acs.jmedchem.2c00677] |
| 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
Source(1):