3(5)-(trifluoromethyl)-1(6)-(6-(trifluoromethyppyridin-2-yl)-8-oxa-2,11-diaza-1(2,4)-triazina-3(1,3)-benzenacycloundecaphan-5-ene

ID: ALA4793173

Chembl Id: CHEMBL4793173

PubChem CID: 162671963

Max Phase: Preclinical

Molecular Formula: C22H18F6N6O

Molecular Weight: 496.42

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  FC(F)(F)c1cc2cc(c1)Nc1nc(nc(-c3cccc(C(F)(F)F)n3)n1)NCCOC/C=C\C2

Standard InChI:  InChI=1S/C22H18F6N6O/c23-21(24,25)14-10-13-4-1-2-8-35-9-7-29-19-32-18(33-20(34-19)30-15(11-13)12-14)16-5-3-6-17(31-16)22(26,27)28/h1-3,5-6,10-12H,4,7-9H2,(H2,29,30,32,33,34)/b2-1-

Standard InChI Key:  WQZXVUAKAHERHL-UPHRSURJSA-N

Alternative Forms

1. Parent:

   

   ALA4793173

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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: 496.42

Molecular Weight (Monoisotopic): 496.1446

AlogP: 5.26

#Rotatable Bonds: 1

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: 12.20

CX Basic pKa: 4.11

CX LogP: 6.16

CX LogD: 6.16

Aromatic Rings: 3

Heavy Atoms: 35

QED Weighted: 0.35

Np Likeness Score: -0.18

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