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ID: ALA5219557
Max Phase: Preclinical
Molecular Formula: C26H30N8O
Molecular Weight: 470.58
Associated Items:
Representations
Canonical SMILES: CCN(CC)c1ccc2cc(-c3nc(N)nc(N4CCN(c5ccccc5)CC4)n3)c(=N)oc2c1
Standard InChI: InChI=1S/C26H30N8O/c1-3-32(4-2)20-11-10-18-16-21(23(27)35-22(18)17-20)24-29-25(28)31-26(30-24)34-14-12-33(13-15-34)19-8-6-5-7-9-19/h5-11,16-17,27H,3-4,12-15H2,1-2H3,(H2,28,29,30,31)
Standard InChI Key: VZDQERSWDNKZPU-UHFFFAOYSA-N
Associated Targets(Human)
A-427 643 Activities
DAN-G 242 Activities
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SISO 82 Activities
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RT-4 268 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: 470.58 | Molecular Weight (Monoisotopic): 470.2543 | AlogP: 3.52 | #Rotatable Bonds: 6 |
| Polar Surface Area: 111.40 | Molecular Species: NEUTRAL | HBA: 9 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 9 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 5.49 | CX LogP: 5.48 | CX LogD: 5.47 |
| Aromatic Rings: 4 | Heavy Atoms: 35 | QED Weighted: 0.44 | Np Likeness Score: -1.11 |
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):