ID: ALA2407143
Max Phase: Preclinical
Molecular Formula: C21H26F3N3O6
Molecular Weight: 359.43
Molecule Type: Small molecule
Associated Items:
ID: ALA2407143
Max Phase: Preclinical
Molecular Formula: C21H26F3N3O6
Molecular Weight: 359.43
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: O=C(O)C(F)(F)F.O=C(O)CCCN1Cc2ccc(NC(=O)CC3CCNCC3)cc2C1=O
Standard InChI: InChI=1S/C19H25N3O4.C2HF3O2/c23-17(10-13-5-7-20-8-6-13)21-15-4-3-14-12-22(9-1-2-18(24)25)19(26)16(14)11-15;3-2(4,5)1(6)7/h3-4,11,13,20H,1-2,5-10,12H2,(H,21,23)(H,24,25);(H,6,7)
Standard InChI Key: GDJMPHMKDCIYBS-UHFFFAOYSA-N
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 |
MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
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Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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Molecular Weight: 359.43 | Molecular Weight (Monoisotopic): 359.1845 | AlogP: 1.84 | #Rotatable Bonds: 7 |
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: 3.56 | CX Basic pKa: 10.05 | CX LogP: -1.92 | CX LogD: -1.92 |
Aromatic Rings: 1 | Heavy Atoms: 26 | QED Weighted: 0.69 | Np Likeness Score: -0.70 |
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(1):