ID: ALA4790634

Max Phase: Preclinical

Molecular Formula: C31H29F3N8O2

Molecular Weight: 602.62

Molecule Type: Unknown

Representations

Canonical SMILES:  Cc1ccc(C(=O)Nc2ccc(CN3CCN(C)CC3)c(C(F)(F)F)c2)cc1Oc1nc(-c2cccnc2)nc2[nH]ncc12

Standard InChI:  InChI=1S/C31H29F3N8O2/c1-19-5-6-20(14-26(19)44-30-24-17-36-40-28(24)38-27(39-30)21-4-3-9-35-16-21)29(43)37-23-8-7-22(25(15-23)31(32,33)34)18-42-12-10-41(2)11-13-42/h3-9,14-17H,10-13,18H2,1-2H3,(H,37,43)(H,36,38,39,40)

Standard InChI Key:  JCCUAVDBGXASEC-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: 602.62

Molecular Weight (Monoisotopic): 602.2366

AlogP: 5.53

#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: 7.60

CX LogP: 4.88

CX LogD: 4.72

Aromatic Rings: 5

Heavy Atoms: 44

QED Weighted: 0.25

Np Likeness Score: -1.88

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