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

ID: ALA4782070

Chembl Id: CHEMBL4782070

PubChem CID: 162664850

Max Phase: Preclinical

Molecular Formula: C23H22F6N6

Molecular Weight: 496.46

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  FC(F)(F)c1cc2cc(c1)Nc1nc(nc(-c3cccc(C(F)(F)F)n3)n1)NCCCCCCC2

Standard InChI:  InChI=1S/C23H22F6N6/c24-22(25,26)15-11-14-7-4-2-1-3-5-10-30-20-33-19(34-21(35-20)31-16(12-14)13-15)17-8-6-9-18(32-17)23(27,28)29/h6,8-9,11-13H,1-5,7,10H2,(H2,30,31,33,34,35)

Standard InChI Key:  GXEPDVGFEVPUHO-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4782070

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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: 496.46

Molecular Weight (Monoisotopic): 496.1810

AlogP: 6.63

#Rotatable Bonds: 1

Polar Surface Area: 75.62

Molecular Species: NEUTRAL

HBA: 6

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 6

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 12.35

CX Basic pKa: 4.14

CX LogP: 7.69

CX LogD: 7.69

Aromatic Rings: 3

Heavy Atoms: 35

QED Weighted: 0.37

Np Likeness Score: -0.27

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