ID: ALA4788213

Max Phase: Preclinical

Molecular Formula: C34H35F3N8O2

Molecular Weight: 644.70

Molecule Type: Unknown

Representations

Canonical SMILES:  Cc1ccc(C(=O)Nc2ccc(CN3CCN(C)CC3)c(C(F)(F)F)c2)cc1Oc1nc(-c2ccncc2)nc2c1cnn2C(C)C

Standard InChI:  InChI=1S/C34H35F3N8O2/c1-21(2)45-31-27(19-39-45)33(42-30(41-31)23-9-11-38-12-10-23)47-29-17-24(6-5-22(29)3)32(46)40-26-8-7-25(28(18-26)34(35,36)37)20-44-15-13-43(4)14-16-44/h5-12,17-19,21H,13-16,20H2,1-4H3,(H,40,46)

Standard InChI Key:  ZMQZWUXJRWJJKY-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: 644.70

Molecular Weight (Monoisotopic): 644.2835

AlogP: 6.59

#Rotatable Bonds: 8

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: 6.00

CX LogD: 5.57

Aromatic Rings: 5

Heavy Atoms: 47

QED Weighted: 0.20

Np Likeness Score: -1.91

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