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ID: ALA4873623
Max Phase: Preclinical
Molecular Formula: C17H22Cl2N6O
Molecular Weight: 397.31
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CCC(Oc1cccc(Cl)c1Cl)c1nc(N)nc(N2CCN(C)CC2)n1
Standard InChI: InChI=1S/C17H22Cl2N6O/c1-3-12(26-13-6-4-5-11(18)14(13)19)15-21-16(20)23-17(22-15)25-9-7-24(2)8-10-25/h4-6,12H,3,7-10H2,1-2H3,(H2,20,21,22,23)
Standard InChI Key: WBFUPJYWMYUSBO-UHFFFAOYSA-N
Associated Targets(Human)
HTR6 Tchem Serotonin 6 (5-HT6) receptor (9749 Activities)
HTR7 Tclin Serotonin 7 (5-HT7) receptor (5576 Activities)
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DRD2 Tclin Dopamine D2 receptor (23596 Activities)
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HTR1A Tclin Serotonin 1a (5-HT1a) receptor (14969 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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HTR2A Tclin Serotonin 2a (5-HT2a) receptor (14758 Activities)
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Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Unknown | 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: 397.31 | Molecular Weight (Monoisotopic): 396.1232 | AlogP: 3.04 | #Rotatable Bonds: 5 |
| Polar Surface Area: 80.40 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 7.07 | CX LogP: 4.45 | CX LogD: 4.28 |
| Aromatic Rings: 2 | Heavy Atoms: 26 | QED Weighted: 0.83 | Np Likeness Score: -1.26 |
References
| 1. Sudoł S, Kucwaj-Brysz K, Kurczab R, Wilczyńska N, Jastrzębska-Więsek M, Satała G, Latacz G, Głuch-Lutwin M, Mordyl B, Żesławska E, Nitek W, Partyka A, Buzun K, Doroz-Płonka A, Wesołowska A, Bielawska A, Handzlik J.. (2020) Chlorine substituents and linker topology as factors of 5-HT6R activity for novel highly active 1,3,5-triazine derivatives with procognitive properties in vivo., 203 [PMID:32693296] [10.1016/j.ejmech.2020.112529] |
| 2. Shahari MSB, Dolzhenko AV.. (2022) A closer look at N2,6-substituted 1,3,5-triazine-2,4-diamines: Advances in synthesis and biological activities., 241 [PMID:35981459] [10.1016/j.ejmech.2022.114645] |
Source
Source(1):