ID: ALA4761041

Max Phase: Preclinical

Molecular Formula: C22H23F3N6O

Molecular Weight: 444.46

Molecule Type: Unknown

Representations

Canonical SMILES:  C=CCOC(C)(C)CNc1nc(Nc2ccccc2)nc(-c2cccc(C(F)(F)F)n2)n1

Standard InChI:  InChI=1S/C22H23F3N6O/c1-4-13-32-21(2,3)14-26-19-29-18(16-11-8-12-17(28-16)22(23,24)25)30-20(31-19)27-15-9-6-5-7-10-15/h4-12H,1,13-14H2,2-3H3,(H2,26,27,29,30,31)

Standard InChI Key:  WVHBTMZMTSRPOP-UHFFFAOYSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 444.46

Molecular Weight (Monoisotopic): 444.1885

AlogP: 5.09

#Rotatable Bonds: 9

Polar Surface Area: 84.85

Molecular Species: NEUTRAL

HBA: 7

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 7

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 12.67

CX Basic pKa: 4.12

CX LogP: 5.86

CX LogD: 5.86

Aromatic Rings: 3

Heavy Atoms: 32

QED Weighted: 0.44

Np Likeness Score: -1.03

References

1. Che J,Huang F,Zhang M,Xu G,Qu B,Gao J,Chen B,Zhang J,Ying H,Hu Y,Hu X,Zhou Y,Gao A,Li J,Dong X.  (2020)  Structure-based design, synthesis and bioactivity evaluation of macrocyclic inhibitors of mutant isocitrate dehydrogenase 2 (IDH2) displaying activity in acute myeloid leukemia cells.,  203  [PMID:32679449] [10.1016/j.ejmech.2020.112491]

Source

Source(1):

• Scientific Literature