9-Methyl-3(5)-(trifluoromethyl)-1(6)-(6-(trifluoromethyl)pyridin-2-yl)-8-oxa-2,11-diaza-1(2,4)-triazina-3(1,3)-benzenacycloundecaphane

ID: ALA4762400

Chembl Id: CHEMBL4762400

PubChem CID: 162659306

Max Phase: Preclinical

Molecular Formula: C23H22F6N6O

Molecular Weight: 512.46

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CC1CNc2nc(nc(-c3cccc(C(F)(F)F)n3)n2)Nc2cc(cc(C(F)(F)F)c2)CCCCO1

Standard InChI:  InChI=1S/C23H22F6N6O/c1-13-12-30-20-33-19(17-6-4-7-18(32-17)23(27,28)29)34-21(35-20)31-16-10-14(5-2-3-8-36-13)9-15(11-16)22(24,25)26/h4,6-7,9-11,13H,2-3,5,8,12H2,1H3,(H2,30,31,33,34,35)

Standard InChI Key:  QXOCGCORCHKGDD-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4762400

   ---

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

Calculated Properties

Molecular Weight: 512.46

Molecular Weight (Monoisotopic): 512.1759

AlogP: 5.87

#Rotatable Bonds: 1

Polar Surface Area: 84.85

Molecular Species: NEUTRAL

HBA: 7

HBD: 2

#RO5 Violations: 2

HBA (Lipinski): 7

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 12.33

CX Basic pKa: 4.11

CX LogP: 6.72

CX LogD: 6.72

Aromatic Rings: 3

Heavy Atoms: 36

QED Weighted: 0.39

Np Likeness Score: -0.25

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