ID: ALA4743094

Max Phase: Preclinical

Molecular Formula: C30H27F3N8O2

Molecular Weight: 588.59

Molecule Type: Unknown

Representations

Canonical SMILES:  CN1CCN(Cc2ccc(C(=O)Nc3cccc(Oc4nc(-c5ccncc5)nc5[nH]ncc45)c3)cc2C(F)(F)F)CC1

Standard InChI:  InChI=1S/C30H27F3N8O2/c1-40-11-13-41(14-12-40)18-21-6-5-20(15-25(21)30(31,32)33)28(42)36-22-3-2-4-23(16-22)43-29-24-17-35-39-27(24)37-26(38-29)19-7-9-34-10-8-19/h2-10,15-17H,11-14,18H2,1H3,(H,36,42)(H,35,37,38,39)

Standard InChI Key:  ROFMZEFYDPMYCL-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: 588.59

Molecular Weight (Monoisotopic): 588.2209

AlogP: 5.23

#Rotatable Bonds: 7

Polar Surface Area: 112.16

Molecular Species: ACID

HBA: 8

HBD: 2

#RO5 Violations: 2

HBA (Lipinski): 10

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 5.82

CX Basic pKa: 7.55

CX LogP: 4.40

CX LogD: 4.26

Aromatic Rings: 5

Heavy Atoms: 43

QED Weighted: 0.27

Np Likeness Score: -1.93

References

1. Li X,Su J,Yang Y,Lian W,Deng Z,Yang Z,Chen G,Zhang B,Dong C,Liu X,Li L,Wang Z,Hu Z,Xu Q,Deng X.  (2020)  Discovery of 4-methyl-N-(4-((4-methylpiperazin- 1-yl)methyl)-3-(trifluoromethyl)phenyl)-3-((6-(pyridin-3-yl)-1H-pyrazolo[3,4-d]pyrimidin-4-yl)-oxy)benzamide as a potent inhibitor of RET and its gatekeeper mutant.,  207  [PMID:32882611] [10.1016/j.ejmech.2020.112755]

Source

Source(1):

• Scientific Literature