ID: ALA5282203

Max Phase: Preclinical

Molecular Formula: C25H20FNO6

Molecular Weight: 449.43

Representations

Canonical SMILES:  COc1cc2oc(-c3ccc(NC(=O)c4ccc(F)cc4)cc3)cc(=O)c2c(OC)c1OC

Standard InChI:  InChI=1S/C25H20FNO6/c1-30-21-13-20-22(24(32-3)23(21)31-2)18(28)12-19(33-20)14-6-10-17(11-7-14)27-25(29)15-4-8-16(26)9-5-15/h4-13H,1-3H3,(H,27,29)

Standard InChI Key:  IVDUGAAZXJOLNK-UHFFFAOYSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 449.43

Molecular Weight (Monoisotopic): 449.1275

AlogP: 4.88

#Rotatable Bonds: 6

Polar Surface Area: 87.00

Molecular Species: NEUTRAL

HBA: 6

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 7

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa:

CX LogP: 3.73

CX LogD: 3.73

Aromatic Rings: 4

Heavy Atoms: 33

QED Weighted: 0.45

Np Likeness Score: -0.16

References

1. Hassan AHE, Lee KT, Lee YS..  (2020)  Flavone-based arylamides as potential anticancers: Design, synthesis and in vitro cell-based/cell-free evaluations.,  187  [PMID:31877541] [10.1016/j.ejmech.2019.111965]

Source

Source(1):

• Scientific Literature