| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4113538
Max Phase: Preclinical
Molecular Formula: C24H35FN4O5
Molecular Weight: 478.57
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(OCCF)c1
Standard InChI: InChI=1S/C24H35FN4O5/c25-7-11-34-20-12-19(14-27-15-20)21(13-23(31)32)28-24(33)18-2-1-10-29(16-18)22(30)4-3-17-5-8-26-9-6-17/h12,14-15,17-18,21,26H,1-11,13,16H2,(H,28,33)(H,31,32)/t18-,21+/m1/s1
Standard InChI Key: MYKGGDUGPVAEBX-NQIIRXRSSA-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: 478.57 | Molecular Weight (Monoisotopic): 478.2591 | AlogP: 2.08 | #Rotatable Bonds: 11 |
| Polar Surface Area: 120.86 | Molecular Species: ZWITTERION | HBA: 6 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 9 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 3.95 | CX Basic pKa: 10.36 | CX LogP: -2.35 | CX LogD: -2.35 |
| Aromatic Rings: 1 | Heavy Atoms: 34 | QED Weighted: 0.45 | Np Likeness Score: -1.12 |
References
| 1. (2016) Compounds for binding to the platelet specific glycoprotein IIB/IIIA and their use for imaging of thrombi, |
Source
Source(1):