ID: ALA4788410

Max Phase: Preclinical

Molecular Formula: C18H18F3N7O

Molecular Weight: 405.38

Molecule Type: Unknown

Representations

Canonical SMILES:  CC(C)(O)CNc1nc(Nc2ccncc2)nc(-c2cccc(C(F)(F)F)n2)n1

Standard InChI:  InChI=1S/C18H18F3N7O/c1-17(2,29)10-23-15-26-14(12-4-3-5-13(25-12)18(19,20)21)27-16(28-15)24-11-6-8-22-9-7-11/h3-9,29H,10H2,1-2H3,(H2,22,23,24,26,27,28)

Standard InChI Key:  SQIIQDTYKKYOHS-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: 405.38

Molecular Weight (Monoisotopic): 405.1525

AlogP: 3.27

#Rotatable Bonds: 6

Polar Surface Area: 108.74

Molecular Species: NEUTRAL

HBA: 8

HBD: 3

#RO5 Violations: 0

HBA (Lipinski): 8

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 11.81

CX Basic pKa: 7.39

CX LogP: 3.32

CX LogD: 3.06

Aromatic Rings: 3

Heavy Atoms: 29

QED Weighted: 0.57

Np Likeness Score: -1.20

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