| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA4105556
Max Phase: Preclinical
Molecular Formula: C23H29N9O
Molecular Weight: 447.55
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1cc(Nc2cc(N3CCN(C)CC3)nc(Nc3ccc(NC(=O)C4CC4)cc3)n2)n[nH]1
Standard InChI: InChI=1S/C23H29N9O/c1-15-13-20(30-29-15)26-19-14-21(32-11-9-31(2)10-12-32)28-23(27-19)25-18-7-5-17(6-8-18)24-22(33)16-3-4-16/h5-8,13-14,16H,3-4,9-12H2,1-2H3,(H,24,33)(H3,25,26,27,28,29,30)
Standard InChI Key: FXGOMJXGESCWPD-UHFFFAOYSA-N
Associated Targets(Human)
Serine/threonine-protein kinase Aurora-A 10240 Activities
Serine/threonine-protein kinase Aurora-B 6805 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Receptor-interacting serine/threonine-protein kinase 1 1548 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Associated Targets(non-human)
Receptor-interacting serine/threonine-protein kinase 1 192 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Mus musculus 284745 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: Small molecule | 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 |
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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: 447.55 | Molecular Weight (Monoisotopic): 447.2495 | AlogP: 3.10 | #Rotatable Bonds: 7 |
| Polar Surface Area: 114.10 | Molecular Species: NEUTRAL | HBA: 8 | HBD: 4 |
| #RO5 Violations: 0 | HBA (Lipinski): 10 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 13.05 | CX Basic pKa: 7.35 | CX LogP: 3.87 | CX LogD: 3.59 |
| Aromatic Rings: 3 | Heavy Atoms: 33 | QED Weighted: 0.44 | Np Likeness Score: -1.89 |
References
| 1. Hofmans S, Devisscher L, Martens S, Van Rompaey D, Goossens K, Divert T, Nerinckx W, Takahashi N, De Winter H, Van Der Veken P, Goossens V, Vandenabeele P, Augustyns K.. (2018) Tozasertib Analogues as Inhibitors of Necroptotic Cell Death., 61 (5): [PMID:29437386] [10.1021/acs.jmedchem.7b01449] |
Source
Source(1):