| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA4795117
Max Phase: Preclinical
Molecular Formula: C22H17ClN6O2
Molecular Weight: 432.87
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: O=C1c2ccccc2C(=O)N1Cc1cn(CCNc2ccnc3cc(Cl)ccc23)nn1
Standard InChI: InChI=1S/C22H17ClN6O2/c23-14-5-6-18-19(7-8-24-20(18)11-14)25-9-10-28-12-15(26-27-28)13-29-21(30)16-3-1-2-4-17(16)22(29)31/h1-8,11-12H,9-10,13H2,(H,24,25)
Standard InChI Key: IZEJVTPVHPMAHR-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 |
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Properties
| Molecular Weight: 432.87 | Molecular Weight (Monoisotopic): 432.1102 | AlogP: 3.39 | #Rotatable Bonds: 6 |
| Polar Surface Area: 93.01 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 7.30 | CX LogP: 2.81 | CX LogD: 2.57 |
| Aromatic Rings: 4 | Heavy Atoms: 31 | QED Weighted: 0.47 | Np Likeness Score: -1.76 |
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):