ID: ALA1209690
Chembl Id: CHEMBL1209690
PubChem CID: 11975658
Max Phase: Preclinical
Molecular Formula: C24H29N3O5
Molecular Weight: 439.51
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CC(C)Oc1ccc(C(CC(=O)O)NC(=O)CCC(=O)Nc2ccc3c(c2)CNC3)cc1
Standard InChI: InChI=1S/C24H29N3O5/c1-15(2)32-20-7-4-16(5-8-20)21(12-24(30)31)27-23(29)10-9-22(28)26-19-6-3-17-13-25-14-18(17)11-19/h3-8,11,15,21,25H,9-10,12-14H2,1-2H3,(H,26,28)(H,27,29)(H,30,31)
Standard InChI Key: PFXLKKGAWOLVNE-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: 439.51 | Molecular Weight (Monoisotopic): 439.2107 | AlogP: 3.13 | #Rotatable Bonds: 10 |
| Polar Surface Area: 116.76 | Molecular Species: ACID | HBA: 5 | HBD: 4 |
| #RO5 Violations: ┄ | HBA (Lipinski): 8 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 3.86 | CX Basic pKa: 8.40 | CX LogP: -0.60 | CX LogD: -0.63 |
| Aromatic Rings: 2 | Heavy Atoms: 32 | QED Weighted: 0.45 | Np Likeness Score: -0.80 |
| 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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