ID: ALA5277306

Max Phase: Preclinical

Molecular Formula: C26H20F3NO6

Molecular Weight: 499.44

Representations

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

Standard InChI:  InChI=1S/C26H20F3NO6/c1-33-21-13-20-22(24(35-3)23(21)34-2)18(31)12-19(36-20)14-6-10-17(11-7-14)30-25(32)15-4-8-16(9-5-15)26(27,28)29/h4-13H,1-3H3,(H,30,32)

Standard InChI Key:  RGLQXJLWUPCKNX-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: 499.44

Molecular Weight (Monoisotopic): 499.1243

AlogP: 5.76

#Rotatable Bonds: 6

Polar Surface Area: 87.00

Molecular Species: NEUTRAL

HBA: 6

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 7

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa:

CX Basic pKa:

CX LogP: 4.46

CX LogD: 4.46

Aromatic Rings: 4

Heavy Atoms: 36

QED Weighted: 0.36

Np Likeness Score: -0.19

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