| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4111249
Max Phase: Preclinical
Molecular Formula: C29H44FN3O7
Molecular Weight: 565.68
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(OCCOCCOCCF)c1
Standard InChI: InChI=1S/C29H44FN3O7/c30-10-14-38-15-16-39-17-18-40-25-5-1-3-23(19-25)26(20-28(35)36)32-29(37)24-4-2-13-33(21-24)27(34)7-6-22-8-11-31-12-9-22/h1,3,5,19,22,24,26,31H,2,4,6-18,20-21H2,(H,32,37)(H,35,36)/t24-,26+/m1/s1
Standard InChI Key: IKRGOVKGGYDWMG-RSXGOPAZSA-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: 565.68 | Molecular Weight (Monoisotopic): 565.3163 | AlogP: 2.72 | #Rotatable Bonds: 17 |
| Polar Surface Area: 126.43 | Molecular Species: ZWITTERION | HBA: 7 | HBD: 3 |
| #RO5 Violations: 1 | HBA (Lipinski): 10 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 4.06 | CX Basic pKa: 10.36 | CX LogP: -1.22 | CX LogD: -1.22 |
| Aromatic Rings: 1 | Heavy Atoms: 40 | QED Weighted: 0.25 | Np Likeness Score: -1.00 |
References
| 1. (2016) Compounds for binding to the platelet specific glycoprotein IIB/IIIA and their use for imaging of thrombi, |
Source
Source(1):