2-methoxy-5-(7-(3,4,5-trimethoxyphenyl)pyrazolo[1,5-a]pyrimidin-2-yl)aniline

ID: ALA4747388

Chembl Id: CHEMBL4747388

PubChem CID: 162650369

Max Phase: Preclinical

Molecular Formula: C22H22N4O4

Molecular Weight: 406.44

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  COc1ccc(-c2cc3nccc(-c4cc(OC)c(OC)c(OC)c4)n3n2)cc1N

Standard InChI:  InChI=1S/C22H22N4O4/c1-27-18-6-5-13(9-15(18)23)16-12-21-24-8-7-17(26(21)25-16)14-10-19(28-2)22(30-4)20(11-14)29-3/h5-12H,23H2,1-4H3

Standard InChI Key:  XYPIDECMXYDCEJ-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4747388

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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: 406.44

Molecular Weight (Monoisotopic): 406.1641

AlogP: 3.68

#Rotatable Bonds: 6

Polar Surface Area: 93.13

Molecular Species: NEUTRAL

HBA: 8

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 8

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 3.56

CX LogP: 2.79

CX LogD: 2.79

Aromatic Rings: 4

Heavy Atoms: 30

QED Weighted: 0.49

Np Likeness Score: -0.82

References

1. Li G,Wang Y,Li L,Ren Y,Deng X,Liu J,Wang W,Luo M,Liu S,Chen J.  (2020)  Design, synthesis, and bioevaluation of pyrazolo[1,5-a]pyrimidine derivatives as tubulin polymerization inhibitors targeting the colchicine binding site with potent anticancer activities.,  202  [PMID:32650183] [10.1016/j.ejmech.2020.112519]

Source

Source(1):

• Scientific Literature