ID: ALA4756154

Max Phase: Preclinical

Molecular Formula: C20H18F6N6O

Molecular Weight: 472.39

Molecule Type: Unknown

Representations

Canonical SMILES:  CC(C)(O)CNc1nc(Nc2cccc(C(F)(F)F)c2)nc(-c2cccc(C(F)(F)F)n2)n1

Standard InChI:  InChI=1S/C20H18F6N6O/c1-18(2,33)10-27-16-30-15(13-7-4-8-14(29-13)20(24,25)26)31-17(32-16)28-12-6-3-5-11(9-12)19(21,22)23/h3-9,33H,10H2,1-2H3,(H2,27,28,30,31,32)

Standard InChI Key:  CVVDHJNPIMDNOF-UHFFFAOYSA-N

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

Properties

Molecular Weight: 472.39

Molecular Weight (Monoisotopic): 472.1446

AlogP: 4.90

#Rotatable Bonds: 6

Polar Surface Area: 95.85

Molecular Species: NEUTRAL

HBA: 7

HBD: 3

#RO5 Violations: 0

HBA (Lipinski): 7

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 12.28

CX Basic pKa: 4.11

CX LogP: 5.43

CX LogD: 5.43

Aromatic Rings: 3

Heavy Atoms: 33

QED Weighted: 0.44

Np Likeness Score: -1.18

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