ID: ALA4636800

Max Phase: Preclinical

Molecular Formula: C25H30N6O2

Molecular Weight: 446.56

Molecule Type: Unknown

Representations

Canonical SMILES:  COc1ccc(-c2cnn3c(N)c(-c4ccccc4)c(NCCCN(C)C)nc23)cc1OC

Standard InChI:  InChI=1S/C25H30N6O2/c1-30(2)14-8-13-27-24-22(17-9-6-5-7-10-17)23(26)31-25(29-24)19(16-28-31)18-11-12-20(32-3)21(15-18)33-4/h5-7,9-12,15-16H,8,13-14,26H2,1-4H3,(H,27,29)

Standard InChI Key:  ZHPRBIFEDSMSRL-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: 446.56

Molecular Weight (Monoisotopic): 446.2430

AlogP: 4.03

#Rotatable Bonds: 9

Polar Surface Area: 89.94

Molecular Species: BASE

HBA: 8

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 8

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 9.40

CX LogP: 3.04

CX LogD: 1.05

Aromatic Rings: 4

Heavy Atoms: 33

QED Weighted: 0.38

Np Likeness Score: -0.98

References

1. Mathison CJN, Chianelli D, Rucker PV, Nelson J, Roland J, Huang Z, Yang Y, Jiang J, Xie YF, Epple R, Bursulaya B, Lee C, Gao MY, Shaffer J, Briones S, Sarkisova Y, Galkin A, Li L, Li N, Li C, Hua S, Kasibhatla S, Kinyamu-Akunda J, Kikkawa R, Molteni V, Tellew JE..  (2020)  Efficacy and Tolerability of Pyrazolo[1,5-a]pyrimidine RET Kinase Inhibitors for the Treatment of Lung Adenocarcinoma.,  11  (4): [PMID:32292564] [10.1021/acsmedchemlett.0c00015]

Source

Source(1):

• Scientific Literature