N-(4-(4-Amino-3-(3,5-dimethylbenzofuran-2-yl)-7-oxo-6,7-dihydro-2H-pyrazolo[3,4-d]pyridazin-2-yl)phenyl)-acrylamide

ID: ALA4446835

Chembl Id: CHEMBL4446835

PubChem CID: 138547901

Max Phase: Preclinical

Molecular Formula: C24H20N6O3

Molecular Weight: 440.46

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  C=CC(=O)Nc1ccc(-n2nc3c(=O)[nH]nc(N)c3c2-c2oc3ccc(C)cc3c2C)cc1

Standard InChI:  InChI=1S/C24H20N6O3/c1-4-18(31)26-14-6-8-15(9-7-14)30-21(19-20(29-30)24(32)28-27-23(19)25)22-13(3)16-11-12(2)5-10-17(16)33-22/h4-11H,1H2,2-3H3,(H2,25,27)(H,26,31)(H,28,32)

Standard InChI Key:  HKMTYQNMRIBAHX-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4446835

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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: 440.46

Molecular Weight (Monoisotopic): 440.1597

AlogP: 3.85

#Rotatable Bonds: 4

Polar Surface Area: 131.83

Molecular Species: NEUTRAL

HBA: 7

HBD: 3

#RO5 Violations: ┄

HBA (Lipinski): 9

HBD (Lipinski): 4

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 8.72

CX Basic pKa: 0.75

CX LogP: 3.32

CX LogD: 3.31

Aromatic Rings: 5

Heavy Atoms: 33

QED Weighted: 0.36

Np Likeness Score: -0.90

References

1. Wang Y, Dai Y, Wu X, Li F, Liu B, Li C, Liu Q, Zhou Y, Wang B, Zhu M, Cui R, Tan X, Xiong Z, Liu J, Tan M, Xu Y, Geng M, Jiang H, Liu H, Ai J, Zheng M..  (2019)  Discovery and Development of a Series of Pyrazolo[3,4-d]pyridazinone Compounds as the Novel Covalent Fibroblast Growth Factor Receptor Inhibitors by the Rational Drug Design.,  62  (16): [PMID:31335138] [10.1021/acs.jmedchem.9b00510]

2. 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