ID: ALA1209773
Chembl Id: CHEMBL1209773
PubChem CID: 49862721
Max Phase: Preclinical
Molecular Formula: C16H22ClN3O4
Molecular Weight: 319.36
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: Cl.O=C(O)CCNC(=O)CCC(=O)Nc1ccc2c(c1)CNCC2
Standard InChI: InChI=1S/C16H21N3O4.ClH/c20-14(18-8-6-16(22)23)3-4-15(21)19-13-2-1-11-5-7-17-10-12(11)9-13;/h1-2,9,17H,3-8,10H2,(H,18,20)(H,19,21)(H,22,23);1H
Standard InChI Key: OUDHDGDXILKOAG-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: 319.36 | Molecular Weight (Monoisotopic): 319.1532 | AlogP: 0.64 | #Rotatable Bonds: 7 |
| 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: 4.05 | CX Basic pKa: 8.62 | CX LogP: -2.71 | CX LogD: -2.73 |
| Aromatic Rings: 1 | Heavy Atoms: 23 | QED Weighted: 0.59 | Np Likeness Score: -0.83 |
| 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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