ID: ALA4216653

Max Phase: Preclinical

Molecular Formula: C25H18ClNO2

Molecular Weight: 399.88

Molecule Type: Small molecule

Representations

Canonical SMILES:  O=C1C(c2cccc3ccccc23)Oc2ccccc2N1Cc1ccc(Cl)cc1

Standard InChI:  InChI=1S/C25H18ClNO2/c26-19-14-12-17(13-15-19)16-27-22-10-3-4-11-23(22)29-24(25(27)28)21-9-5-7-18-6-1-2-8-20(18)21/h1-15,24H,16H2

Standard InChI Key:  DQSIHQXTKFJEGW-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: 399.88

Molecular Weight (Monoisotopic): 399.1026

AlogP: 6.16

#Rotatable Bonds: 3

Polar Surface Area: 29.54

Molecular Species: NEUTRAL

HBA: 2

HBD: 0

#RO5 Violations: 1

HBA (Lipinski): 3

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 1

CX Acidic pKa:

CX Basic pKa:

CX LogP: 5.87

CX LogD: 5.87

Aromatic Rings: 4

Heavy Atoms: 29

QED Weighted: 0.41

Np Likeness Score: -0.79

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