N2-(2-(allyloxy)-2-methylpropyl)-N4-(3-(trifluoromethyl)phenyl)-6-(6-(trifluoromethyl)pyridin-2-yl)-1,3,5-triazine-2,4-diamine

ID: ALA4754521

Chembl Id: CHEMBL4754521

PubChem CID: 162654344

Max Phase: Preclinical

Molecular Formula: C23H22F6N6O

Molecular Weight: 512.46

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  C=CCOC(C)(C)CNc1nc(Nc2cccc(C(F)(F)F)c2)nc(-c2cccc(C(F)(F)F)n2)n1

Standard InChI:  InChI=1S/C23H22F6N6O/c1-4-11-36-21(2,3)13-30-19-33-18(16-9-6-10-17(32-16)23(27,28)29)34-20(35-19)31-15-8-5-7-14(12-15)22(24,25)26/h4-10,12H,1,11,13H2,2-3H3,(H2,30,31,33,34,35)

Standard InChI Key:  VQEOXITYZCCONL-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4754521

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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: 512.46

Molecular Weight (Monoisotopic): 512.1759

AlogP: 6.11

#Rotatable Bonds: 9

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: 12.28

CX Basic pKa: 4.11

CX LogP: 6.74

CX LogD: 6.74

Aromatic Rings: 3

Heavy Atoms: 36

QED Weighted: 0.26

Np Likeness Score: -1.11

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