ID: ALA2407148

Max Phase: Preclinical

Molecular Formula: C21H26F3N3O6

Molecular Weight: 359.43

Molecule Type: Small molecule

Representations

Canonical SMILES:  CC(CC(=O)O)N1Cc2ccc(NC(=O)CC3CCNCC3)cc2C1=O.O=C(O)C(F)(F)F

Standard InChI:  InChI=1S/C19H25N3O4.C2HF3O2/c1-12(8-18(24)25)22-11-14-2-3-15(10-16(14)19(22)26)21-17(23)9-13-4-6-20-7-5-13;3-2(4,5)1(6)7/h2-3,10,12-13,20H,4-9,11H2,1H3,(H,21,23)(H,24,25);(H,6,7)

Standard InChI Key:  KRIJVAHTBHBBNQ-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

Properties

Molecular Weight: 359.43

Molecular Weight (Monoisotopic): 359.1845

AlogP: 1.83

#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: 3.61

CX Basic pKa: 10.05

CX LogP: -1.79

CX LogD: -1.79

Aromatic Rings: 1

Heavy Atoms: 26

QED Weighted: 0.72

Np Likeness Score: -0.61

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):

• Scientific Literature