| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4788815
Max Phase: Preclinical
Molecular Formula: C23H25N7OS
Molecular Weight: 447.57
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: O=C(Cn1cc(CSc2nc3ccccc3[nH]2)nn1)N1CCN(Cc2ccccc2)CC1
Standard InChI: InChI=1S/C23H25N7OS/c31-22(29-12-10-28(11-13-29)14-18-6-2-1-3-7-18)16-30-15-19(26-27-30)17-32-23-24-20-8-4-5-9-21(20)25-23/h1-9,15H,10-14,16-17H2,(H,24,25)
Standard InChI Key: HCXWWPGXZKONMG-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: 447.57 | Molecular Weight (Monoisotopic): 447.1841 | AlogP: 2.79 | #Rotatable Bonds: 7 |
| Polar Surface Area: 82.94 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 10.42 | CX Basic pKa: 6.94 | CX LogP: 2.80 | CX LogD: 2.67 |
| Aromatic Rings: 4 | Heavy Atoms: 32 | QED Weighted: 0.44 | Np Likeness Score: -2.27 |
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):