ID: ALA4783939

Max Phase: Preclinical

Molecular Formula: C32H31F3N8O2

Molecular Weight: 616.65

Molecule Type: Unknown

Representations

Canonical SMILES:  Cc1ccc(Oc2nc(-c3ccncc3)nc3c2cnn3C)cc1C(=O)Nc1ccc(CN2CCN(C)CC2)c(C(F)(F)F)c1

Standard InChI:  InChI=1S/C32H31F3N8O2/c1-20-4-7-24(45-31-26-18-37-42(3)29(26)39-28(40-31)21-8-10-36-11-9-21)17-25(20)30(44)38-23-6-5-22(27(16-23)32(33,34)35)19-43-14-12-41(2)13-15-43/h4-11,16-18H,12-15,19H2,1-3H3,(H,38,44)

Standard InChI Key:  NHTRNBWZUHDWHT-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: 616.65

Molecular Weight (Monoisotopic): 616.2522

AlogP: 5.54

#Rotatable Bonds: 7

Polar Surface Area: 101.30

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: 7.60

CX LogP: 5.24

CX LogD: 4.81

Aromatic Rings: 5

Heavy Atoms: 45

QED Weighted: 0.25

Np Likeness Score: -1.98

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