| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA5284623
Max Phase: Preclinical
Molecular Formula: C22H28N8OS
Molecular Weight: 452.59
Associated Items:
Representations
Canonical SMILES: CCN1CCN(Cc2cc(Nc3ncc(C(=O)Nc4ccccc4N)s3)nc(C)n2)CC1
Standard InChI: InChI=1S/C22H28N8OS/c1-3-29-8-10-30(11-9-29)14-16-12-20(26-15(2)25-16)28-22-24-13-19(32-22)21(31)27-18-7-5-4-6-17(18)23/h4-7,12-13H,3,8-11,14,23H2,1-2H3,(H,27,31)(H,24,25,26,28)
Standard InChI Key: JXYHYYBXKLTNGG-UHFFFAOYSA-N
Associated Targets(Human)
Bcr/Abl fusion protein 1667 Activities
Histone deacetylase 1 10854 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: | 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: 452.59 | Molecular Weight (Monoisotopic): 452.2107 | AlogP: 2.96 | #Rotatable Bonds: 7 |
| Polar Surface Area: 112.30 | Molecular Species: NEUTRAL | HBA: 9 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 9 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 8.25 | CX Basic pKa: 7.61 | CX LogP: 2.10 | CX LogD: 1.91 |
| Aromatic Rings: 3 | Heavy Atoms: 32 | QED Weighted: 0.47 | Np Likeness Score: -2.08 |
References
| 1. Soltan OM, Shoman ME, Abdel-Aziz SA, Narumi A, Konno H, Abdel-Aziz M.. (2021) Molecular hybrids: A five-year survey on structures of multiple targeted hybrids of protein kinase inhibitors for cancer therapy., 225 [PMID:34450497] [10.1016/j.ejmech.2021.113768] |
Source
Source(1):