3(5)-(trifluoromethyl)-1(6)-(6-(trifluoromethyl)pyridin-2-yl)-2,9-diaza-1(2,4)-triazina-3(1,3)-benzenacyclononaphane

ID: ALA4744069

Chembl Id: CHEMBL4744069

PubChem CID: 162645717

Max Phase: Preclinical

Molecular Formula: C21H18F6N6

Molecular Weight: 468.41

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  FC(F)(F)c1cc2cc(c1)Nc1nc(nc(-c3cccc(C(F)(F)F)n3)n1)NCCCCC2

Standard InChI:  InChI=1S/C21H18F6N6/c22-20(23,24)13-9-12-5-2-1-3-8-28-18-31-17(32-19(33-18)29-14(10-12)11-13)15-6-4-7-16(30-15)21(25,26)27/h4,6-7,9-11H,1-3,5,8H2,(H2,28,29,31,32,33)

Standard InChI Key:  WXPHPKFSQNEPGK-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4744069

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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: 468.41

Molecular Weight (Monoisotopic): 468.1497

AlogP: 5.85

#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: 6.85

CX LogD: 6.85

Aromatic Rings: 3

Heavy Atoms: 33

QED Weighted: 0.44

Np Likeness Score: -0.29

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