ID: ALA4795519

Max Phase: Preclinical

Molecular Formula: C26H19F3N6O2

Molecular Weight: 504.47

Molecule Type: Unknown

Representations

Canonical SMILES:  Cc1ccc(C(=O)Nc2cccc(C(F)(F)F)c2)cc1Oc1nc(-c2cccnc2)nc2c1cnn2C

Standard InChI:  InChI=1S/C26H19F3N6O2/c1-15-8-9-16(24(36)32-19-7-3-6-18(12-19)26(27,28)29)11-21(15)37-25-20-14-31-35(2)23(20)33-22(34-25)17-5-4-10-30-13-17/h3-14H,1-2H3,(H,32,36)

Standard InChI Key:  UHPXKKAAKUPOAJ-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: 504.47

Molecular Weight (Monoisotopic): 504.1522

AlogP: 5.80

#Rotatable Bonds: 5

Polar Surface Area: 94.82

Molecular Species: NEUTRAL

HBA: 7

HBD: 1

#RO5 Violations: 2

HBA (Lipinski): 8

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 2

CX Acidic pKa:

CX Basic pKa: 3.82

CX LogP: 5.48

CX LogD: 5.48

Aromatic Rings: 5

Heavy Atoms: 37

QED Weighted: 0.33

Np Likeness Score: -2.08

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