ID: ALA4776341

Max Phase: Preclinical

Molecular Formula: C33H32F3N7O2

Molecular Weight: 615.66

Molecule Type: Unknown

Representations

Canonical SMILES:  Cc1ccc(C(=O)Nc2ccc(CN3CCN(C)CC3)c(C(F)(F)F)c2)cc1Oc1nc(-c2ccccc2)nc2c1cnn2C

Standard InChI:  InChI=1S/C33H32F3N7O2/c1-21-9-10-23(17-28(21)45-32-26-19-37-42(3)30(26)39-29(40-32)22-7-5-4-6-8-22)31(44)38-25-12-11-24(27(18-25)33(34,35)36)20-43-15-13-41(2)14-16-43/h4-12,17-19H,13-16,20H2,1-3H3,(H,38,44)

Standard InChI Key:  QYMIVEQKEQMWTK-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: 615.66

Molecular Weight (Monoisotopic): 615.2570

AlogP: 6.15

#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: 6.47

CX LogD: 6.04

Aromatic Rings: 5

Heavy Atoms: 45

QED Weighted: 0.24

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