ID: ALA5180303

Max Phase: Preclinical

Molecular Formula: C21H16F2N4O

Molecular Weight: 378.38

Representations

Canonical SMILES:  Cc1nn(-c2c(F)cccc2F)c(C)c1C(=O)Nc1ccc2ccccc2n1

Standard InChI:  InChI=1S/C21H16F2N4O/c1-12-19(13(2)27(26-12)20-15(22)7-5-8-16(20)23)21(28)25-18-11-10-14-6-3-4-9-17(14)24-18/h3-11H,1-2H3,(H,24,25,28)

Standard InChI Key:  KNPPYXHGACMOHW-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: 378.38

Molecular Weight (Monoisotopic): 378.1292

AlogP: 4.57

#Rotatable Bonds: 3

Polar Surface Area: 59.81

Molecular Species: NEUTRAL

HBA: 4

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 2.30

CX LogP: 4.52

CX LogD: 4.52

Aromatic Rings: 4

Heavy Atoms: 28

QED Weighted: 0.57

Np Likeness Score: -1.76

References

1. Ai Y, Sakamuru S, Imler G, Xia M, Xue F..  (2022)  Improving the solubility and antileukemia activity of Wnt/β-catenin signaling inhibitors by disrupting molecular planarity.,  69  [PMID:35777269] [10.1016/j.bmc.2022.116890]

Source

Source(1):

• Scientific Literature