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ID: ALA5218591
Max Phase: Preclinical
Molecular Formula: C22H27N7
Molecular Weight: 389.51
Associated Items:
Representations
Canonical SMILES: Cc1ccc(N2CCN(c3nc(N)nc(Nc4ccc(C)c(C)c4)n3)CC2)cc1
Standard InChI: InChI=1S/C22H27N7/c1-15-4-8-19(9-5-15)28-10-12-29(13-11-28)22-26-20(23)25-21(27-22)24-18-7-6-16(2)17(3)14-18/h4-9,14H,10-13H2,1-3H3,(H3,23,24,25,26,27)
Standard InChI Key: SHUVVOQGUDSTTM-UHFFFAOYSA-N
Associated Targets(Human)
NOX1 Tchem NADPH oxidase 1 (291 Activities)
CYBB Tchem Cytochrome b-245 heavy chain (193 Activities)
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NOX3 Tbio NADPH oxidase 3 (6 Activities)
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NOX4 Tchem NADPH oxidase 4 (333 Activities)
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NOX5 Tchem NADPH oxidase 5 (54 Activities)
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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 |
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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: 389.51 | Molecular Weight (Monoisotopic): 389.2328 | AlogP: 3.45 | #Rotatable Bonds: 4 |
| Polar Surface Area: 83.20 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 13.48 | CX Basic pKa: 7.81 | CX LogP: 5.89 | CX LogD: 5.35 |
| Aromatic Rings: 3 | Heavy Atoms: 29 | QED Weighted: 0.71 | Np Likeness Score: -1.77 |
References
| 1. 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):