3(5)-(trifluoromethyl)-1(6)-(6-(trifluoromethyl)pyridin-2-yl)-4-oxa-2,10-diaza-1(2,4)-triazina-3(1,3)-benzenacyclodecaphane

ID: ALA4786533

Chembl Id: CHEMBL4786533

PubChem CID: 162667785

Max Phase: Preclinical

Molecular Formula: C21H18F6N6O

Molecular Weight: 484.40

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  FC(F)(F)c1cc2cc(c1)OCCCCCNc1nc(nc(-c3cccc(C(F)(F)F)n3)n1)N2

Standard InChI:  InChI=1S/C21H18F6N6O/c22-20(23,24)12-9-13-11-14(10-12)34-8-3-1-2-7-28-18-31-17(32-19(29-13)33-18)15-5-4-6-16(30-15)21(25,26)27/h4-6,9-11H,1-3,7-8H2,(H2,28,29,31,32,33)

Standard InChI Key:  XPHFJRPDWWVMFY-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4786533

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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: 484.40

Molecular Weight (Monoisotopic): 484.1446

AlogP: 5.69

#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: 11.85

CX Basic pKa: 4.12

CX LogP: 6.16

CX LogD: 6.16

Aromatic Rings: 3

Heavy Atoms: 34

QED Weighted: 0.43

Np Likeness Score: -0.54

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