ID: ALA2407143

Max Phase: Preclinical

Molecular Formula: C21H26F3N3O6

Molecular Weight: 359.43

Molecule Type: Small molecule

Associated Items:

Representations

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

Molecule Features

Natural Product: NoOral: NoChemical Probe: NoParenteral: No
Molecule Type: Small moleculeTopical: NoFirst In Class: NoBlack Box: No
Chirality: NoAvailability: NoProdrug: No

Drug Indications

MESH IDMESH Heading EFO IDsEFO TermsMax Phase for IndicationReferences

Mechanisms of Action

Mechanism of ActionAction Typetarget IDTarget NameTarget TypeTarget OrganismBinding Site NameReferences

Properties

Molecular Weight: 359.43Molecular Weight (Monoisotopic): 359.1845AlogP: 1.84#Rotatable Bonds: 7
Polar Surface Area: 98.74Molecular Species: ZWITTERIONHBA: 4HBD: 3
#RO5 Violations: 0HBA (Lipinski): 7HBD (Lipinski): 3#RO5 Violations (Lipinski): 0
CX Acidic pKa: 3.56CX Basic pKa: 10.05CX LogP: -1.92CX LogD: -1.92
Aromatic Rings: 1Heavy Atoms: 26QED Weighted: 0.69Np Likeness Score: -0.70

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