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

ID: ALA4753744

Chembl Id: CHEMBL4753744

PubChem CID: 162653720

Max Phase: Preclinical

Molecular Formula: C21H16F6N6O

Molecular Weight: 482.39

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  FC(F)(F)c1cc2cc(c1)OC/C=C\CCNc1nc(nc(-c3cccc(C(F)(F)F)n3)n1)N2

Standard InChI:  InChI=1S/C21H16F6N6O/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/h1,3-6,9-11H,2,7-8H2,(H2,28,29,31,32,33)/b3-1-

Standard InChI Key:  IFMMQRPFAUETKS-IWQZZHSRSA-N

Alternative Forms

1. Parent:

   

   ALA4753744

   ---

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: 482.39

Molecular Weight (Monoisotopic): 482.1290

AlogP: 5.47

#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: 11.84

CX Basic pKa: 4.12

CX LogP: 6.01

CX LogD: 6.01

Aromatic Rings: 3

Heavy Atoms: 34

QED Weighted: 0.35

Np Likeness Score: -0.26

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