| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA2367481
Max Phase: Preclinical
Molecular Formula: C26H21N3O4
Molecular Weight: 439.47
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: C[C@]12O[C@@H](C[C@]1(O)CO)n1c3ccccc3c3c4c(c5c6ccccc6n2c5c31)CNC4=O
Standard InChI: InChI=1S/C26H21N3O4/c1-25-26(32,12-30)10-18(33-25)28-16-8-4-2-6-13(16)20-21-15(11-27-24(21)31)19-14-7-3-5-9-17(14)29(25)23(19)22(20)28/h2-9,18,30,32H,10-12H2,1H3,(H,27,31)/t18-,25-,26-/m0/s1
Standard InChI Key: UIARLYUEJFELEN-ATANMQQVSA-N
Associated Targets(Human)
JAK2 Tclin Tyrosine-protein kinase JAK2 (12915 Activities)
FLT3 Tclin Tyrosine-protein kinase receptor FLT3 (13481 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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NTRK1 Tclin Nerve growth factor receptor Trk-A (7922 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: 439.47 | Molecular Weight (Monoisotopic): 439.1532 | AlogP: 3.47 | #Rotatable Bonds: 1 |
| Polar Surface Area: 88.65 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 12.26 | CX Basic pKa: | CX LogP: 2.86 | CX LogD: 2.86 |
| Aromatic Rings: 5 | Heavy Atoms: 33 | QED Weighted: 0.37 | Np Likeness Score: 1.14 |
References
| 1. Xu P, Shen P, Yu B, Xu X, Ge R, Cheng X, Chen Q, Bian J, Li Z, Wang J.. (2020) Janus kinases (JAKs): The efficient therapeutic targets for autoimmune diseases and myeloproliferative disorders., 192 [PMID:32120325] [10.1016/j.ejmech.2020.112155] |
Source
Source(1):