ID: ALA2170739
Chembl Id: CHEMBL2170739
Cas Number: 201010-95-9
PubChem CID: 9799508
Max Phase: Preclinical
Molecular Formula: C20H22N2O5
Molecular Weight: 280.37
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: Cc1ccc2c(=O)c3ccccc3n(CCCN)c2c1C.O=C(O)C(=O)O
Standard InChI: InChI=1S/C18H20N2O.C2H2O4/c1-12-8-9-15-17(13(12)2)20(11-5-10-19)16-7-4-3-6-14(16)18(15)21;3-1(4)2(5)6/h3-4,6-9H,5,10-11,19H2,1-2H3;(H,3,4)(H,5,6)
Standard InChI Key: IIELZHYJYZBSGG-UHFFFAOYSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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| 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 |
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
| Molecular Weight: 280.37 | Molecular Weight (Monoisotopic): 280.1576 | AlogP: 3.12 | #Rotatable Bonds: 3 |
| Polar Surface Area: 48.02 | Molecular Species: BASE | HBA: 3 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 3 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: 10.12 | CX LogP: 3.41 | CX LogD: 0.87 |
| Aromatic Rings: 3 | Heavy Atoms: 21 | QED Weighted: 0.75 | Np Likeness Score: -0.37 |
| 1. Singh R, Masuda ES, Payan DG.. (2012) Discovery and development of spleen tyrosine kinase (SYK) inhibitors., 55 (8): [PMID:22257213] [10.1021/jm201271b] |
Source(1):
