ID: ALA4787557

Max Phase: Preclinical

Molecular Formula: C31H28ClF3N8O2

Molecular Weight: 637.07

Molecule Type: Unknown

Representations

Canonical SMILES:  CN1CCN(Cc2ccc(NC(=O)c3cc(Oc4nc(-c5cccnc5)nc5c4cnn5C)ccc3Cl)cc2C(F)(F)F)CC1

Standard InChI:  InChI=1S/C31H28ClF3N8O2/c1-41-10-12-43(13-11-41)18-20-5-6-21(14-25(20)31(33,34)35)38-29(44)23-15-22(7-8-26(23)32)45-30-24-17-37-42(2)28(24)39-27(40-30)19-4-3-9-36-16-19/h3-9,14-17H,10-13,18H2,1-2H3,(H,38,44)

Standard InChI Key:  JHMIXCQLULPLTH-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: 637.07

Molecular Weight (Monoisotopic): 636.1976

AlogP: 5.89

#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: 5.30

CX LogD: 4.87

Aromatic Rings: 5

Heavy Atoms: 45

QED Weighted: 0.24

Np Likeness Score: -2.11

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