ID: ALA2407146
Max Phase: Preclinical
Molecular Formula: C20H24F3N3O6
Molecular Weight: 345.40
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(O)C(F)(F)F.O=C(O)CCN1Cc2ccc(NC(=O)CC3CCNCC3)cc2C1=O
Standard InChI: InChI=1S/C18H23N3O4.C2HF3O2/c22-16(9-12-3-6-19-7-4-12)20-14-2-1-13-11-21(8-5-17(23)24)18(25)15(13)10-14;3-2(4,5)1(6)7/h1-2,10,12,19H,3-9,11H2,(H,20,22)(H,23,24);(H,6,7)
Standard InChI Key: IAOPHVMTJMMXJT-UHFFFAOYSA-N
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: 345.40 | Molecular Weight (Monoisotopic): 345.1689 | AlogP: 1.45 | #Rotatable Bonds: 6 |
| 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: 3.52 | CX Basic pKa: 10.05 | CX LogP: -2.20 | CX LogD: -2.21 |
| Aromatic Rings: 1 | Heavy Atoms: 25 | QED Weighted: 0.72 | Np Likeness Score: -0.79 |
References
| 1. 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):