| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA107061
Max Phase: Preclinical
Molecular Formula: C21H21N3O5S
Molecular Weight: 427.48
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1ccc2c(c1)c(/C=C1\C(=O)Nc3ccc(S(N)(=O)=O)cc31)cn2CCCO
Standard InChI: InChI=1S/C21H21N3O5S/c1-29-14-3-6-20-16(10-14)13(12-24(20)7-2-8-25)9-18-17-11-15(30(22,27)28)4-5-19(17)23-21(18)26/h3-6,9-12,25H,2,7-8H2,1H3,(H,23,26)(H2,22,27,28)/b18-9-
Standard InChI Key: UCMHGBCESZOZPQ-NVMNQCDNSA-N
Associated Targets(Human)
Tyrosine-protein kinase SYK 7372 Activities
Immunoglobulin epsilon Fc receptor 92 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Associated Targets(non-human)
Tyrosine-protein kinase SYK 71 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: 427.48 | Molecular Weight (Monoisotopic): 427.1202 | AlogP: 2.17 | #Rotatable Bonds: 6 |
| Polar Surface Area: 123.65 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 10.05 | CX Basic pKa: | CX LogP: 1.41 | CX LogD: 1.41 |
| Aromatic Rings: 3 | Heavy Atoms: 30 | QED Weighted: 0.52 | Np Likeness Score: -1.25 |
References
| 1. Lai JY, Cox PJ, Patel R, Sadiq S, Aldous DJ, Thurairatnam S, Smith K, Wheeler D, Jagpal S, Parveen S, Fenton G, Harrison TK, McCarthy C, Bamborough P.. (2003) Potent small molecule inhibitors of spleen tyrosine kinase (Syk)., 13 (18): [PMID:12941345] [10.1016/s0960-894x(03)00658-9] |
| 2. Xie HZ, Li LL, Ren JX, Zou J, Yang L, Wei YQ, Yang SY.. (2009) Pharmacophore modeling study based on known spleen tyrosine kinase inhibitors together with virtual screening for identifying novel inhibitors., 19 (7): [PMID:19254842] [10.1016/j.bmcl.2009.02.049] |
| 3. Singh R, Masuda ES, Payan DG.. (2012) Discovery and development of spleen tyrosine kinase (SYK) inhibitors., 55 (8): [PMID:22257213] [10.1021/jm201271b] |
Source
Source(1):