ID: ALA4791776

Max Phase: Preclinical

Molecular Formula: C30H26ClF3N8O2

Molecular Weight: 623.04

Molecule Type: Unknown

Representations

Canonical SMILES:  CN1CCN(Cc2ccc(C(=O)Nc3cc(Oc4nc(-c5ccncc5)nc5[nH]ncc45)ccc3Cl)cc2C(F)(F)F)CC1

Standard InChI:  InChI=1S/C30H26ClF3N8O2/c1-41-10-12-42(13-11-41)17-20-3-2-19(14-23(20)30(32,33)34)28(43)37-25-15-21(4-5-24(25)31)44-29-22-16-36-40-27(22)38-26(39-29)18-6-8-35-9-7-18/h2-9,14-16H,10-13,17H2,1H3,(H,37,43)(H,36,38,39,40)

Standard InChI Key:  FLECHEDTVATHMS-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: 623.04

Molecular Weight (Monoisotopic): 622.1819

AlogP: 5.88

#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: 7.55

CX LogP: 4.97

CX LogD: 4.82

Aromatic Rings: 5

Heavy Atoms: 44

QED Weighted: 0.23

Np Likeness Score: -1.97

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