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ID: ALA4086515
Max Phase: Preclinical
Molecular Formula: C17H21N7
Molecular Weight: 323.40
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CN1CCN(c2nc(N)nc(Cc3c[nH]c4ccccc34)n2)CC1
Standard InChI: InChI=1S/C17H21N7/c1-23-6-8-24(9-7-23)17-21-15(20-16(18)22-17)10-12-11-19-14-5-3-2-4-13(12)14/h2-5,11,19H,6-10H2,1H3,(H2,18,20,21,22)
Standard InChI Key: UJCHUXZLJMJSPN-UHFFFAOYSA-N
Associated Targets(Human)
HTR6 Tchem Serotonin 6 (5-HT6) receptor (9749 Activities)
HTR1A Tclin Serotonin 1a (5-HT1a) receptor (14969 Activities)
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HTR2A Tclin Serotonin 2a (5-HT2a) receptor (14758 Activities)
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HTR7 Tclin Serotonin 7 (5-HT7) receptor (5576 Activities)
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DRD2 Tclin Dopamine D2 receptor (23596 Activities)
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Associated Targets(non-human)
Rattus norvegicus (775804 Activities)
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Molecule Features
| Natural Product: No | 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 |
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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: 323.40 | Molecular Weight (Monoisotopic): 323.1858 | AlogP: 1.28 | #Rotatable Bonds: 3 |
| Polar Surface Area: 86.96 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 7.25 | CX LogP: 2.74 | CX LogD: 2.49 |
| Aromatic Rings: 3 | Heavy Atoms: 24 | QED Weighted: 0.75 | Np Likeness Score: -1.09 |
References
| 1. Łażewska D, Kurczab R, Więcek M, Kamińska K, Satała G, Jastrzębska-Więsek M, Partyka A, Bojarski AJ, Wesołowska A, Kieć-Kononowicz K, Handzlik J.. (2017) The computer-aided discovery of novel family of the 5-HT6 serotonin receptor ligands among derivatives of 4-benzyl-1,3,5-triazine., 135 [PMID:28441580] [10.1016/j.ejmech.2017.04.033] |
| 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):