| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4113616
Max Phase: Preclinical
Molecular Formula: C30H36FN5O5
Molecular Weight: 565.65
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: N#Cc1ccc(COc2cncc([C@H](CC(=O)O)NC(=O)[C@@H]3CCCN(C(=O)CCC4CCNCC4)C3)c2)cc1F
Standard InChI: InChI=1S/C30H36FN5O5/c31-26-12-21(3-5-22(26)15-32)19-41-25-13-24(16-34-17-25)27(14-29(38)39)35-30(40)23-2-1-11-36(18-23)28(37)6-4-20-7-9-33-10-8-20/h3,5,12-13,16-17,20,23,27,33H,1-2,4,6-11,14,18-19H2,(H,35,40)(H,38,39)/t23-,27+/m1/s1
Standard InChI Key: LWGPKVXXVDWZFF-KCWPFWIISA-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: 565.65 | Molecular Weight (Monoisotopic): 565.2700 | AlogP: 3.32 | #Rotatable Bonds: 11 |
| Polar Surface Area: 144.65 | Molecular Species: ZWITTERION | HBA: 7 | HBD: 3 |
| #RO5 Violations: 1 | HBA (Lipinski): 10 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 3.62 | CX Basic pKa: 10.36 | CX LogP: -0.83 | CX LogD: -0.83 |
| Aromatic Rings: 2 | Heavy Atoms: 41 | QED Weighted: 0.38 | Np Likeness Score: -1.43 |
References
| 1. (2016) Compounds for binding to the platelet specific glycoprotein IIB/IIIA and their use for imaging of thrombi, |
Source
Source(1):