| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4108850
Max Phase: Preclinical
Molecular Formula: C25H36FN3O5
Molecular Weight: 477.58
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(O)C[C@H](NC(=O)[C@@H]1CCCN(C(=O)CCC2CCNCC2)C1)c1cccc(OCCF)c1
Standard InChI: InChI=1S/C25H36FN3O5/c26-10-14-34-21-5-1-3-19(15-21)22(16-24(31)32)28-25(33)20-4-2-13-29(17-20)23(30)7-6-18-8-11-27-12-9-18/h1,3,5,15,18,20,22,27H,2,4,6-14,16-17H2,(H,28,33)(H,31,32)/t20-,22+/m1/s1
Standard InChI Key: OASOOSFMOMJDDX-IRLDBZIGSA-N
Associated Targets(Human)
Integrin alpha-IIb/beta-3 3481 Activities
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 |
|---|
Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
Properties
| Molecular Weight: 477.58 | Molecular Weight (Monoisotopic): 477.2639 | AlogP: 2.69 | #Rotatable Bonds: 11 |
| Polar Surface Area: 107.97 | Molecular Species: ZWITTERION | HBA: 5 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 4.08 | CX Basic pKa: 10.36 | CX LogP: -1.13 | CX LogD: -1.13 |
| Aromatic Rings: 1 | Heavy Atoms: 34 | QED Weighted: 0.45 | Np Likeness Score: -1.03 |
References
| 1. (2016) Compounds for binding to the platelet specific glycoprotein IIB/IIIA and their use for imaging of thrombi, |
Source
Source(1):