ID: ALA4642409

Max Phase: Preclinical

Molecular Formula: C25H29N5O3

Molecular Weight: 447.54

Molecule Type: Unknown

Representations

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

Standard InChI:  InChI=1S/C25H29N5O3/c1-29(2)13-8-14-33-25-22(17-9-6-5-7-10-17)23(26)30-24(28-25)19(16-27-30)18-11-12-20(31-3)21(15-18)32-4/h5-7,9-12,15-16H,8,13-14,26H2,1-4H3

Standard InChI Key:  ATYKMHIJRBRZOA-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: 447.54

Molecular Weight (Monoisotopic): 447.2270

AlogP: 3.99

#Rotatable Bonds: 9

Polar Surface Area: 87.14

Molecular Species: BASE

HBA: 8

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 8

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 9.26

CX LogP: 3.41

CX LogD: 1.55

Aromatic Rings: 4

Heavy Atoms: 33

QED Weighted: 0.39

Np Likeness Score: -0.93

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