| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4114717
Max Phase: Preclinical
Molecular Formula: C32H41FN4O5
Molecular Weight: 580.70
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(/C=C/c2cccc(OCCF)c2)c1
Standard InChI: InChI=1S/C32H41FN4O5/c33-12-16-42-28-5-1-3-24(18-28)6-7-25-17-27(21-35-20-25)29(19-31(39)40)36-32(41)26-4-2-15-37(22-26)30(38)9-8-23-10-13-34-14-11-23/h1,3,5-7,17-18,20-21,23,26,29,34H,2,4,8-16,19,22H2,(H,36,41)(H,39,40)/b7-6+/t26-,29+/m1/s1
Standard InChI Key: WQBFXJCREXXMOQ-KVGFIWLHSA-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: 580.70 | Molecular Weight (Monoisotopic): 580.3061 | AlogP: 4.25 | #Rotatable Bonds: 13 |
| Polar Surface Area: 120.86 | Molecular Species: ZWITTERION | HBA: 6 | HBD: 3 |
| #RO5 Violations: 1 | HBA (Lipinski): 9 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 3.83 | CX Basic pKa: 10.36 | CX LogP: -0.01 | CX LogD: -0.01 |
| Aromatic Rings: 2 | Heavy Atoms: 42 | QED Weighted: 0.32 | Np Likeness Score: -0.92 |
References
| 1. (2016) Compounds for binding to the platelet specific glycoprotein IIB/IIIA and their use for imaging of thrombi, |
Source
Source(1):