3(5)-(trifluoromethyl)-1(6)-(6-(trifluoromethyl)pyridin-2-yl)-2,12-diaza-1(2,4)-triazina-3(1,3)-benzenacyclododecaphan-5-ene

ID: ALA4781074

Chembl Id: CHEMBL4781074

PubChem CID: 162662549

Max Phase: Preclinical

Molecular Formula: C24H22F6N6

Molecular Weight: 508.47

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  FC(F)(F)c1cc2cc(c1)Nc1nc(nc(-c3cccc(C(F)(F)F)n3)n1)NCCCCC/C=C/C2

Standard InChI:  InChI=1S/C24H22F6N6/c25-23(26,27)16-12-15-8-5-3-1-2-4-6-11-31-21-34-20(35-22(36-21)32-17(13-15)14-16)18-9-7-10-19(33-18)24(28,29)30/h3,5,7,9-10,12-14H,1-2,4,6,8,11H2,(H2,31,32,34,35,36)/b5-3+

Standard InChI Key:  KHYPDHDBEOGKKR-HWKANZROSA-N

Alternative Forms

1. Parent:

   

   ALA4781074

   ---

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: 508.47

Molecular Weight (Monoisotopic): 508.1810

AlogP: 6.80

#Rotatable Bonds: 1

Polar Surface Area: 75.62

Molecular Species: NEUTRAL

HBA: 6

HBD: 2

#RO5 Violations: 2

HBA (Lipinski): 6

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 12.20

CX Basic pKa: 4.14

CX LogP: 7.81

CX LogD: 7.81

Aromatic Rings: 3

Heavy Atoms: 36

QED Weighted: 0.28

Np Likeness Score: -0.18

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