(4-(7-amino-5-((1,2,2,6,6-pentamethylpiperidin-4-yl)amino)-6-phenylpyrazolo[1,5-a]pyrimidin-3-yl)phenyl)((1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)methanone

ID: ALA4636056

Chembl Id: CHEMBL4636056

PubChem CID: 156014157

Max Phase: Preclinical

Molecular Formula: C34H41N7O2

Molecular Weight: 579.75

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CN1C(C)(C)CC(Nc2nc3c(-c4ccc(C(=O)N5C[C@@H]6C[C@H]5CO6)cc4)cnn3c(N)c2-c2ccccc2)CC1(C)C

Standard InChI:  InChI=1S/C34H41N7O2/c1-33(2)16-24(17-34(3,4)39(33)5)37-30-28(22-9-7-6-8-10-22)29(35)41-31(38-30)27(18-36-41)21-11-13-23(14-12-21)32(42)40-19-26-15-25(40)20-43-26/h6-14,18,24-26H,15-17,19-20,35H2,1-5H3,(H,37,38)/t25-,26-/m0/s1

Standard InChI Key:  CRQNIBKIWTWDFL-UIOOFZCWSA-N

Alternative Forms

1. Parent:

   

   ALA4636056

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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

Calculated Properties

Molecular Weight: 579.75

Molecular Weight (Monoisotopic): 579.3322

AlogP: 5.32

#Rotatable Bonds: 5

Polar Surface Area: 101.02

Molecular Species: BASE

HBA: 8

HBD: 2

#RO5 Violations: 2

HBA (Lipinski): 9

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 2

CX Acidic pKa: ┄

CX Basic pKa: 9.87

CX LogP: 3.78

CX LogD: 1.35

Aromatic Rings: 4

Heavy Atoms: 43

QED Weighted: 0.33

Np Likeness Score: -0.59

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