9,9-Dimethyl-3(5)-(trifluoromethyl)-1(6)-(6-(trifluoromethyl)pyridin-2-yl)-8-oxa-2,11-diaza-1(2,4)-triazina-3(1,3)-benzenacycloundecaphane

ID: ALA4787510

Chembl Id: CHEMBL4787510

PubChem CID: 162668146

Max Phase: Preclinical

Molecular Formula: C24H24F6N6O

Molecular Weight: 526.49

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CC1(C)CNc2nc(nc(-c3cccc(C(F)(F)F)n3)n2)Nc2cc(cc(C(F)(F)F)c2)CCCCO1

Standard InChI:  InChI=1S/C24H24F6N6O/c1-22(2)13-31-20-34-19(17-7-5-8-18(33-17)24(28,29)30)35-21(36-20)32-16-11-14(6-3-4-9-37-22)10-15(12-16)23(25,26)27/h5,7-8,10-12H,3-4,6,9,13H2,1-2H3,(H2,31,32,34,35,36)

Standard InChI Key:  HFAJWEDAJNVOPX-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4787510

   ---

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: 526.49

Molecular Weight (Monoisotopic): 526.1916

AlogP: 6.26

#Rotatable Bonds: 1

Polar Surface Area: 84.85

Molecular Species: NEUTRAL

HBA: 7

HBD: 2

#RO5 Violations: 2

HBA (Lipinski): 7

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 12.33

CX Basic pKa: 4.11

CX LogP: 6.88

CX LogD: 6.88

Aromatic Rings: 3

Heavy Atoms: 37

QED Weighted: 0.36

Np Likeness Score: -0.12

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