ID: ALA4762907

Max Phase: Preclinical

Molecular Formula: C30H23F3N8O2

Molecular Weight: 584.56

Molecule Type: Unknown

Representations

Canonical SMILES:  Cc1cn(-c2cc(NC(=O)c3ccc(C)c(Oc4nc(-c5ccncc5)nc5c4cnn5C)c3)cc(C(F)(F)F)c2)cn1

Standard InChI:  InChI=1S/C30H23F3N8O2/c1-17-4-5-20(28(42)37-22-11-21(30(31,32)33)12-23(13-22)41-15-18(2)35-16-41)10-25(17)43-29-24-14-36-40(3)27(24)38-26(39-29)19-6-8-34-9-7-19/h4-16H,1-3H3,(H,37,42)

Standard InChI Key:  YCLKQIKTFGWVSB-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: 584.56

Molecular Weight (Monoisotopic): 584.1896

AlogP: 6.29

#Rotatable Bonds: 6

Polar Surface Area: 112.64

Molecular Species: NEUTRAL

HBA: 9

HBD: 1

#RO5 Violations: 2

HBA (Lipinski): 10

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 2

CX Acidic pKa:

CX Basic pKa: 5.91

CX LogP: 5.38

CX LogD: 5.36

Aromatic Rings: 6

Heavy Atoms: 43

QED Weighted: 0.24

Np Likeness Score: -2.00

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