18-Trifluoromethyl-5-(6-trifluoromethyl-pyridin-2-yl)-2,4,6,8,21-pentaaza-tricyclo[14.3.1.1*3,7*]henicosa-1(20),3,5,7(21),16,18-hexaene

ID: ALA4753099

Chembl Id: CHEMBL4753099

PubChem CID: 162654009

Max Phase: Preclinical

Molecular Formula: C22H20F6N6

Molecular Weight: 482.43

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  FC(F)(F)c1cc2cc(c1)Nc1nc(nc(-c3cccc(C(F)(F)F)n3)n1)NCCCCCC2

Standard InChI:  InChI=1S/C22H20F6N6/c23-21(24,25)14-10-13-6-3-1-2-4-9-29-19-32-18(33-20(34-19)30-15(11-13)12-14)16-7-5-8-17(31-16)22(26,27)28/h5,7-8,10-12H,1-4,6,9H2,(H2,29,30,32,33,34)

Standard InChI Key:  UTJJIEVWKZKWEI-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4753099

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2. Alternative Forms:

   

   ALA4753099

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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: 482.43

Molecular Weight (Monoisotopic): 482.1654

AlogP: 6.24

#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: 7.27

CX LogD: 7.27

Aromatic Rings: 3

Heavy Atoms: 34

QED Weighted: 0.40

Np Likeness Score: -0.28

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