ID: ALA4217077

Max Phase: Preclinical

Molecular Formula: C29H25FN2O3

Molecular Weight: 468.53

Molecule Type: Small molecule

Representations

Canonical SMILES:  O=C1C(c2cccc3ccccc23)Oc2cc(N3CCOCC3)ccc2N1Cc1ccc(F)cc1

Standard InChI:  InChI=1S/C29H25FN2O3/c30-22-10-8-20(9-11-22)19-32-26-13-12-23(31-14-16-34-17-15-31)18-27(26)35-28(29(32)33)25-7-3-5-21-4-1-2-6-24(21)25/h1-13,18,28H,14-17,19H2

Standard InChI Key:  DLIDLSXFKJSHOH-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: 468.53

Molecular Weight (Monoisotopic): 468.1849

AlogP: 5.48

#Rotatable Bonds: 4

Polar Surface Area: 42.01

Molecular Species: NEUTRAL

HBA: 4

HBD: 0

#RO5 Violations: 1

HBA (Lipinski): 5

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 1

CX Acidic pKa:

CX Basic pKa:

CX LogP: 5.30

CX LogD: 5.30

Aromatic Rings: 4

Heavy Atoms: 35

QED Weighted: 0.40

Np Likeness Score: -1.21

References

1. Brogi S, Ramunno A, Savi L, Chemi G, Alfano G, Pecorelli A, Pambianchi E, Galatello P, Compagnoni G, Focher F, Biamonti G, Valacchi G, Butini S, Gemma S, Campiani G, Brindisi M..  (2017)  First dual AK/GSK-3β inhibitors endowed with antioxidant properties as multifunctional, potential neuroprotective agents.,  138  [PMID:28689095] [10.1016/j.ejmech.2017.06.017]

Source

Source(1):

• Scientific Literature