| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4110076
Max Phase: Preclinical
Molecular Formula: C28H43FN4O7
Molecular Weight: 566.67
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(O)C[C@H](NC(=O)[C@@H]1CCCN(C(=O)CCC2CCNCC2)C1)c1cncc(OCCOCCOCCF)c1
Standard InChI: InChI=1S/C28H43FN4O7/c29-7-11-38-12-13-39-14-15-40-24-16-23(18-31-19-24)25(17-27(35)36)32-28(37)22-2-1-10-33(20-22)26(34)4-3-21-5-8-30-9-6-21/h16,18-19,21-22,25,30H,1-15,17,20H2,(H,32,37)(H,35,36)/t22-,25+/m1/s1
Standard InChI Key: TXXFSQAOZCGSGM-RDGATRHJSA-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: 566.67 | Molecular Weight (Monoisotopic): 566.3116 | AlogP: 2.11 | #Rotatable Bonds: 17 |
| Polar Surface Area: 139.32 | Molecular Species: ZWITTERION | HBA: 8 | HBD: 3 |
| #RO5 Violations: 1 | HBA (Lipinski): 11 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 3.71 | CX Basic pKa: 10.36 | CX LogP: -2.44 | CX LogD: -2.44 |
| Aromatic Rings: 1 | Heavy Atoms: 40 | QED Weighted: 0.24 | Np Likeness Score: -1.08 |
References
| 1. (2016) Compounds for binding to the platelet specific glycoprotein IIB/IIIA and their use for imaging of thrombi, |
Source
Source(1):