ID: ALA4742253

Max Phase: Preclinical

Molecular Formula: C31H29F3N8O2

Molecular Weight: 602.62

Molecule Type: Unknown

Representations

Canonical SMILES:  CN1CCN(Cc2ccc(NC(=O)c3cccc(Oc4nc(-c5cccnc5)nc5c4cnn5C)c3)cc2C(F)(F)F)CC1

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

Standard InChI Key:  PABHCLBHYSWUSP-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: 5.24

#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: 4.74

CX LogD: 4.31

Aromatic Rings: 5

Heavy Atoms: 44

QED Weighted: 0.27

Np Likeness Score: -2.04

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