ID: ALA1208850
Chembl Id: CHEMBL1208850
PubChem CID: 49862018
Max Phase: Preclinical
Molecular Formula: C23H28ClN3O4
Molecular Weight: 409.49
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: Cc1ccc(C(CC(=O)O)NC(=O)CCC(=O)Nc2ccc3c(c2)CNCC3)cc1.Cl
Standard InChI: InChI=1S/C23H27N3O4.ClH/c1-15-2-4-17(5-3-15)20(13-23(29)30)26-22(28)9-8-21(27)25-19-7-6-16-10-11-24-14-18(16)12-19;/h2-7,12,20,24H,8-11,13-14H2,1H3,(H,25,27)(H,26,28)(H,29,30);1H
Standard InChI Key: WVNJYGNOECSHLP-UHFFFAOYSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| 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: 409.49 | Molecular Weight (Monoisotopic): 409.2002 | AlogP: 2.69 | #Rotatable Bonds: 8 |
| Polar Surface Area: 107.53 | Molecular Species: ZWITTERION | HBA: 4 | HBD: 4 |
| #RO5 Violations: ┄ | HBA (Lipinski): 7 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 4.30 | CX Basic pKa: 8.62 | CX LogP: -0.41 | CX LogD: -0.43 |
| Aromatic Rings: 2 | Heavy Atoms: 30 | QED Weighted: 0.54 | Np Likeness Score: -0.73 |
| 1. Krysko AA, Krysko OL, Kabanova TA, Andronati SA, Kabanov VM.. (2010) Derivatives of tetrahydroisoquinoline: synthesis and initial evaluation of novel non-peptide antagonists of the alpha(IIb)beta(3)-integrin., 20 (15): [PMID:20598885] [10.1016/j.bmcl.2010.06.051] |
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