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

ID: ALA4463714

Chembl Id: CHEMBL4463714

PubChem CID: 155530069

Max Phase: Preclinical

Molecular Formula: C27H27N7O3

Molecular Weight: 497.56

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  Cc1ccc2oc(-c3c4c(N)n[nH]c(=O)c4nn3-c3ccc(NC(=O)/C=C/CN(C)C)cc3)c(C)c2c1

Standard InChI:  InChI=1S/C27H27N7O3/c1-15-7-12-20-19(14-15)16(2)25(37-20)24-22-23(27(36)31-30-26(22)28)32-34(24)18-10-8-17(9-11-18)29-21(35)6-5-13-33(3)4/h5-12,14H,13H2,1-4H3,(H2,28,30)(H,29,35)(H,31,36)/b6-5+

Standard InChI Key:  GITNDHUJOBXSCE-AATRIKPKSA-N

Alternative Forms

1. Parent:

   

   ALA4463714

   ---

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: 497.56

Molecular Weight (Monoisotopic): 497.2175

AlogP: 3.78

#Rotatable Bonds: 6

Polar Surface Area: 135.07

Molecular Species: BASE

HBA: 8

HBD: 3

#RO5 Violations: ┄

HBA (Lipinski): 10

HBD (Lipinski): 4

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 8.46

CX Basic pKa: 9.06

CX LogP: 2.56

CX LogD: 1.72

Aromatic Rings: 5

Heavy Atoms: 37

QED Weighted: 0.30

Np Likeness Score: -0.92

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. Chen X, Huang Y, Xu W, Cai Y, Yang Y..  (2022)  4-Aminopyrazolopyrimidine scaffold and its deformation in the design of tyrosine and serine/threonine kinase inhibitors in medicinal chemistry.,  13  (9.0): [PMID:36324498] [10.1039/d2md00139j]

Source

Source(1):

• Scientific Literature