ID: ALA4217051

Max Phase: Preclinical

Molecular Formula: C21H17NO4

Molecular Weight: 347.37

Molecule Type: Small molecule

Representations

Canonical SMILES:  CCN1C(=O)C(c2cccc3ccccc23)Oc2cc3c(cc21)OCO3

Standard InChI:  InChI=1S/C21H17NO4/c1-2-22-16-10-18-19(25-12-24-18)11-17(16)26-20(21(22)23)15-9-5-7-13-6-3-4-8-14(13)15/h3-11,20H,2,12H2,1H3

Standard InChI Key:  OCRSOENEEBESRD-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: 347.37

Molecular Weight (Monoisotopic): 347.1158

AlogP: 4.06

#Rotatable Bonds: 2

Polar Surface Area: 48.00

Molecular Species: NEUTRAL

HBA: 4

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa:

CX LogP: 3.52

CX LogD: 3.52

Aromatic Rings: 3

Heavy Atoms: 26

QED Weighted: 0.70

Np Likeness Score: -0.23

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