| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4795453
Max Phase: Preclinical
Molecular Formula: C24H26N8O
Molecular Weight: 442.53
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: O=C(Cn1cc(CNc2ncnc3ccccc23)nn1)N1CCN(Cc2ccccc2)CC1
Standard InChI: InChI=1S/C24H26N8O/c33-23(31-12-10-30(11-13-31)15-19-6-2-1-3-7-19)17-32-16-20(28-29-32)14-25-24-21-8-4-5-9-22(21)26-18-27-24/h1-9,16,18H,10-15,17H2,(H,25,26,27)
Standard InChI Key: IXQAHRJHYMCQAT-UHFFFAOYSA-N
Associated Targets(Human)
MT2 2907 Activities
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 |
|---|
Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
Properties
| Molecular Weight: 442.53 | Molecular Weight (Monoisotopic): 442.2230 | AlogP: 2.18 | #Rotatable Bonds: 7 |
| Polar Surface Area: 92.07 | Molecular Species: NEUTRAL | HBA: 8 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 9 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 6.94 | CX LogP: 2.04 | CX LogD: 1.91 |
| Aromatic Rings: 4 | Heavy Atoms: 33 | QED Weighted: 0.47 | Np Likeness Score: -1.95 |
References
| 1. Dos Santos DF,de Pilger DRB,Vandermeulen C,Khouri R,Mantoani SP,Nunes PSG,de Andrade P,Carvalho I,Casseb J,Twizere JC,Willems L,Freitas-Junior L,Kashima S. (2020) Non-cytotoxic 1,2,3-triazole tethered fused heterocyclic ring derivatives display Tax protein inhibition and impair HTLV-1 infected cells., 28 (22): [PMID:33007558] [10.1016/j.bmc.2020.115746] |
Source
Source(1):