| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA4777383
Max Phase: Preclinical
Molecular Formula: C22H19ClN8
Molecular Weight: 430.90
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: Clc1ccc2c(NCCn3cc(CNc4ncnc5ccccc45)nn3)ccnc2c1
Standard InChI: InChI=1S/C22H19ClN8/c23-15-5-6-17-20(7-8-24-21(17)11-15)25-9-10-31-13-16(29-30-31)12-26-22-18-3-1-2-4-19(18)27-14-28-22/h1-8,11,13-14H,9-10,12H2,(H,24,25)(H,26,27,28)
Standard InChI Key: SKPIOYQVOYBUAC-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: 430.90 | Molecular Weight (Monoisotopic): 430.1421 | AlogP: 4.15 | #Rotatable Bonds: 7 |
| Polar Surface Area: 93.44 | Molecular Species: NEUTRAL | HBA: 8 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 7.30 | CX LogP: 3.38 | CX LogD: 3.14 |
| Aromatic Rings: 5 | Heavy Atoms: 31 | QED Weighted: 0.40 | Np Likeness Score: -1.86 |
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):