ID: ALA4788269

Max Phase: Preclinical

Molecular Formula: C33H31ClF3N7O2

Molecular Weight: 650.11

Molecule Type: Unknown

Representations

Canonical SMILES:  Cc1ccc(C(=O)Nc2ccc(CN3CCN(C)CC3)c(C(F)(F)F)c2)cc1Oc1nc(-c2cccc(Cl)c2)nc2c1cnn2C

Standard InChI:  InChI=1S/C33H31ClF3N7O2/c1-20-7-8-22(31(45)39-25-10-9-23(27(17-25)33(35,36)37)19-44-13-11-42(2)12-14-44)16-28(20)46-32-26-18-38-43(3)30(26)40-29(41-32)21-5-4-6-24(34)15-21/h4-10,15-18H,11-14,19H2,1-3H3,(H,39,45)

Standard InChI Key:  VBAVUWNMRULNEL-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: 650.11

Molecular Weight (Monoisotopic): 649.2180

AlogP: 6.80

#Rotatable Bonds: 7

Polar Surface Area: 88.41

Molecular Species: NEUTRAL

HBA: 8

HBD: 1

#RO5 Violations: 2

HBA (Lipinski): 9

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 2

CX Acidic pKa:

CX Basic pKa: 7.62

CX LogP: 7.03

CX LogD: 6.61

Aromatic Rings: 5

Heavy Atoms: 46

QED Weighted: 0.21

Np Likeness Score: -2.02

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