| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA1836342
Max Phase: Preclinical
Molecular Formula: C24H24F3N3O6
Molecular Weight: 393.44
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(O)C(F)(F)F.O=C(O)CN1Cc2ccc(NC(=O)c3ccc(C4CCNCC4)cc3)cc2C1=O
Standard InChI: InChI=1S/C22H23N3O4.C2HF3O2/c26-20(27)13-25-12-17-5-6-18(11-19(17)22(25)29)24-21(28)16-3-1-14(2-4-16)15-7-9-23-10-8-15;3-2(4,5)1(6)7/h1-6,11,15,23H,7-10,12-13H2,(H,24,28)(H,26,27);(H,6,7)
Standard InChI Key: SSWSLPCUNMAUSZ-UHFFFAOYSA-N
Associated Targets(Human)
Integrin alpha-2/beta-3 21 Activities
Integrin alpha-IIb/beta-3 3481 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
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 |
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Properties
| Molecular Weight: 393.44 | Molecular Weight (Monoisotopic): 393.1689 | AlogP: 2.45 | #Rotatable Bonds: 5 |
| Polar Surface Area: 98.74 | Molecular Species: ZWITTERION | HBA: 4 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 2.85 | CX Basic pKa: 10.03 | CX LogP: -0.77 | CX LogD: -0.78 |
| Aromatic Rings: 2 | Heavy Atoms: 29 | QED Weighted: 0.72 | Np Likeness Score: -0.60 |
References
| 1. Krysko AA, Samoylenko GV, Polishchuk PG, Andronati SA, Kabanova TA, Khristova TM, Kuz'min VE, Kabanov VM, Krysko OL, Varnek AA, Grygorash RY.. (2011) RGD mimetics containing phthalimidine fragment as novel ligands of fibrinogen receptor., 21 (19): [PMID:21852128] [10.1016/j.bmcl.2011.07.063] |
| 2. Krysko AA, Samoylenko GV, Polishchuk PG, Fonari MS, Kravtsov VCh, Andronati SA, Kabanova TA, Lipkowski J, Khristova TM, Kuz'min VE, Kabanov VM, Krysko OL, Varnek AA.. (2013) Synthesis, biological evaluation, X-ray molecular structure and molecular docking studies of RGD mimetics containing 6-amino-2,3-dihydroisoindolin-1-one fragment as ligands of integrin αIIbβ₃., 21 (15): [PMID:23757209] [10.1016/j.bmc.2013.05.019] |
Source
Source(1):