| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4111545
Max Phase: Preclinical
Molecular Formula: C24H31FN4O4
Molecular Weight: 458.53
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: N#Cc1ccc([C@H](CC(=O)O)NC(=O)[C@@H]2CCCN(C(=O)CCC3CCNCC3)C2)cc1F
Standard InChI: InChI=1S/C24H31FN4O4/c25-20-12-17(4-5-18(20)14-26)21(13-23(31)32)28-24(33)19-2-1-11-29(15-19)22(30)6-3-16-7-9-27-10-8-16/h4-5,12,16,19,21,27H,1-3,6-11,13,15H2,(H,28,33)(H,31,32)/t19-,21+/m1/s1
Standard InChI Key: VITFKBICHMWBSD-CTNGQTDRSA-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: 458.53 | Molecular Weight (Monoisotopic): 458.2329 | AlogP: 2.35 | #Rotatable Bonds: 8 |
| Polar Surface Area: 122.53 | Molecular Species: ZWITTERION | HBA: 5 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 3.17 | CX Basic pKa: 10.36 | CX LogP: -1.17 | CX LogD: -1.17 |
| Aromatic Rings: 1 | Heavy Atoms: 33 | QED Weighted: 0.55 | Np Likeness Score: -1.35 |
References
| 1. (2016) Compounds for binding to the platelet specific glycoprotein IIB/IIIA and their use for imaging of thrombi, |
Source
Source(1):