ID: ALA4789950

Max Phase: Preclinical

Molecular Formula: C34H34F3N7O2

Molecular Weight: 629.69

Molecule Type: Unknown

Representations

Canonical SMILES:  Cc1ccc(-c2nc(Oc3cc(C(=O)Nc4ccc(CN5CCN(C)CC5)c(C(F)(F)F)c4)ccc3C)c3cnn(C)c3n2)cc1

Standard InChI:  InChI=1S/C34H34F3N7O2/c1-21-5-8-23(9-6-21)30-40-31-27(19-38-43(31)4)33(41-30)46-29-17-24(10-7-22(29)2)32(45)39-26-12-11-25(28(18-26)34(35,36)37)20-44-15-13-42(3)14-16-44/h5-12,17-19H,13-16,20H2,1-4H3,(H,39,45)

Standard InChI Key:  SRHAMLIGOMPTDK-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: 629.69

Molecular Weight (Monoisotopic): 629.2726

AlogP: 6.46

#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: 6.97

CX LogD: 6.54

Aromatic Rings: 5

Heavy Atoms: 46

QED Weighted: 0.22

Np Likeness Score: -1.89

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