ID: ALA4795692

Max Phase: Preclinical

Molecular Formula: C33H33F3N8O2

Molecular Weight: 630.67

Molecule Type: Unknown

Representations

Canonical SMILES:  CCn1ncc2c(Oc3cc(C(=O)Nc4ccc(CN5CCN(C)CC5)c(C(F)(F)F)c4)ccc3C)nc(-c3ccncc3)nc21

Standard InChI:  InChI=1S/C33H33F3N8O2/c1-4-44-30-26(19-38-44)32(41-29(40-30)22-9-11-37-12-10-22)46-28-17-23(6-5-21(28)2)31(45)39-25-8-7-24(27(18-25)33(34,35)36)20-43-15-13-42(3)14-16-43/h5-12,17-19H,4,13-16,20H2,1-3H3,(H,39,45)

Standard InChI Key:  DHPDXXGECXZLSF-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: 630.67

Molecular Weight (Monoisotopic): 630.2679

AlogP: 6.03

#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: 5.59

CX LogD: 5.16

Aromatic Rings: 5

Heavy Atoms: 46

QED Weighted: 0.22

Np Likeness Score: -1.96

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