ID: ALA2407142
Max Phase: Preclinical
Molecular Formula: C23H27ClN4O4
Molecular Weight: 422.49
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC(CC(=O)O)N1Cc2ccc(NC(=O)c3cccc(N4CCNCC4)c3)cc2C1=O.Cl
Standard InChI: InChI=1S/C23H26N4O4.ClH/c1-15(11-21(28)29)27-14-17-5-6-18(13-20(17)23(27)31)25-22(30)16-3-2-4-19(12-16)26-9-7-24-8-10-26;/h2-6,12-13,15,24H,7-11,14H2,1H3,(H,25,30)(H,28,29);1H
Standard InChI Key: QZWNWSOWJFXEMD-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: 422.49 | Molecular Weight (Monoisotopic): 422.1954 | AlogP: 2.17 | #Rotatable Bonds: 6 |
| Polar Surface Area: 101.98 | Molecular Species: ZWITTERION | HBA: 5 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 3.61 | CX Basic pKa: 8.86 | CX LogP: -0.65 | CX LogD: -0.67 |
| Aromatic Rings: 2 | Heavy Atoms: 31 | QED Weighted: 0.66 | Np Likeness Score: -1.01 |
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):