| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA5220892
Max Phase: Preclinical
Molecular Formula: C22H17N7O
Molecular Weight: 395.43
Associated Items:
Representations
Canonical SMILES: N#C/C=C/c1cccc(Oc2cc(Nc3nc(N)nc(C4CC4)n3)ccc2C#N)c1
Standard InChI: InChI=1S/C22H17N7O/c23-10-2-4-14-3-1-5-18(11-14)30-19-12-17(9-8-16(19)13-24)26-22-28-20(15-6-7-15)27-21(25)29-22/h1-5,8-9,11-12,15H,6-7H2,(H3,25,26,27,28,29)/b4-2+
Standard InChI Key: AMEGFBPUWXJNSC-DUXPYHPUSA-N
Associated Targets(Human)
MT2 2907 Activities
Associated Targets(non-human)
Human immunodeficiency virus 1 70413 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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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 |
|---|
Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
Properties
| Molecular Weight: 395.43 | Molecular Weight (Monoisotopic): 395.1495 | AlogP: 4.28 | #Rotatable Bonds: 6 |
| Polar Surface Area: 133.53 | Molecular Species: NEUTRAL | HBA: 8 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 10.53 | CX Basic pKa: 6.50 | CX LogP: 4.70 | CX LogD: 4.65 |
| Aromatic Rings: 3 | Heavy Atoms: 30 | QED Weighted: 0.59 | Np Likeness Score: -1.15 |
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):