(Rac)-4-amino-3-(3,5-dimethylbenzofuran-2-yl)-2-(1-(pent-2-ynoyl)piperidin-3-yl)-2H-pyrazolo[3,4-d]pyridazin-7(6H)-one

ID: ALA5281147

Chembl Id: CHEMBL5281147

Max Phase: Preclinical

Molecular Formula: C25H26N6O3

Molecular Weight: 458.52

Names and Identifiers

Canonical SMILES:  CCC#CC(=O)N1CCCC(n2nc3c(=O)[nH]nc(N)c3c2-c2oc3ccc(C)cc3c2C)C1

Standard InChI:  InChI=1S/C25H26N6O3/c1-4-5-8-19(32)30-11-6-7-16(13-30)31-22(20-21(29-31)25(33)28-27-24(20)26)23-15(3)17-12-14(2)9-10-18(17)34-23/h9-10,12,16H,4,6-7,11,13H2,1-3H3,(H2,26,27)(H,28,33)

Standard InChI Key:  WERRUYSGRFLFHZ-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5281147

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Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 458.52

Molecular Weight (Monoisotopic): 458.2066

AlogP: 3.31

#Rotatable Bonds: 2

Polar Surface Area: 123.04

Molecular Species: NEUTRAL

HBA: 7

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 9

HBD (Lipinski): 3

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 8.75

CX Basic pKa: 0.88

CX LogP: 3.07

CX LogD: 3.05

Aromatic Rings: 4

Heavy Atoms: 34

QED Weighted: 0.44

Np Likeness Score: -0.54

References

1. Li C, Dai Y, Kong X, Wang B, Peng X, Wu H, Shen Y, Yang Y, Ji Y, Wang D, Li S, Li X, Shi Y, Geng M, Zheng M, Ai J, Liu H..  (2023)  Structural Optimization of Fibroblast Growth Factor Receptor Inhibitors for Treating Solid Tumors.,  66  (5): [PMID:36802596] [10.1021/acs.jmedchem.2c01507]

Source

Source(1):

• Scientific Literature