| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4115273
Max Phase: Preclinical
Molecular Formula: C30H39FN4O5
Molecular Weight: 554.66
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(-c2ccccc2OCCF)c1
Standard InChI: InChI=1S/C30H39FN4O5/c31-11-15-40-27-6-2-1-5-25(27)23-16-24(19-33-18-23)26(17-29(37)38)34-30(39)22-4-3-14-35(20-22)28(36)8-7-21-9-12-32-13-10-21/h1-2,5-6,16,18-19,21-22,26,32H,3-4,7-15,17,20H2,(H,34,39)(H,37,38)/t22-,26+/m1/s1
Standard InChI Key: CRBNIXMHJDLKNC-GJZUVCINSA-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: 554.66 | Molecular Weight (Monoisotopic): 554.2904 | AlogP: 3.75 | #Rotatable Bonds: 12 |
| 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: 3.79 | CX Basic pKa: 10.36 | CX LogP: -0.70 | CX LogD: -0.70 |
| Aromatic Rings: 2 | Heavy Atoms: 40 | QED Weighted: 0.37 | Np Likeness Score: -0.99 |
References
| 1. (2016) Compounds for binding to the platelet specific glycoprotein IIB/IIIA and their use for imaging of thrombi, |
Source
Source(1):