| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA4785697
Max Phase: Preclinical
Molecular Formula: C24H23ClN8O2
Molecular Weight: 490.96
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: COc1cc2ncnc(NCc3cn(CCNc4ccnc5cc(Cl)ccc45)nn3)c2cc1OC
Standard InChI: InChI=1S/C24H23ClN8O2/c1-34-22-10-18-21(11-23(22)35-2)29-14-30-24(18)28-12-16-13-33(32-31-16)8-7-27-19-5-6-26-20-9-15(25)3-4-17(19)20/h3-6,9-11,13-14H,7-8,12H2,1-2H3,(H,26,27)(H,28,29,30)
Standard InChI Key: IXCAASFDILGTLY-UHFFFAOYSA-N
Associated Targets(Human)
MT2 2907 Activities
Huh-7 12904 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: 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: 490.96 | Molecular Weight (Monoisotopic): 490.1632 | AlogP: 4.16 | #Rotatable Bonds: 9 |
| Polar Surface Area: 111.90 | Molecular Species: NEUTRAL | HBA: 10 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 10 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 7.30 | CX LogP: 3.07 | CX LogD: 2.82 |
| Aromatic Rings: 5 | Heavy Atoms: 35 | QED Weighted: 0.31 | Np Likeness Score: -1.48 |
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):