ID: ALA5274245

Max Phase: Preclinical

Molecular Formula: C25H20ClNO6

Molecular Weight: 465.89

Representations

Canonical SMILES:  COc1cc2oc(-c3cccc(C(=O)Nc4ccc(Cl)cc4)c3)cc(=O)c2c(OC)c1OC

Standard InChI:  InChI=1S/C25H20ClNO6/c1-30-21-13-20-22(24(32-3)23(21)31-2)18(28)12-19(33-20)14-5-4-6-15(11-14)25(29)27-17-9-7-16(26)8-10-17/h4-13H,1-3H3,(H,27,29)

Standard InChI Key:  BUDJAKORKCNWPC-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: 465.89

Molecular Weight (Monoisotopic): 465.0979

AlogP: 5.39

#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: 4.19

CX LogD: 4.19

Aromatic Rings: 4

Heavy Atoms: 33

QED Weighted: 0.41

Np Likeness Score: -0.20

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