2-(1-methyl-1H-indol-3-yl)-7-(3,4,5-trimethoxyphenyl)pyrazolo[1,5-a]pyrimidine

ID: ALA4752571

Chembl Id: CHEMBL4752571

PubChem CID: 162653003

Max Phase: Preclinical

Molecular Formula: C24H22N4O3

Molecular Weight: 414.47

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  COc1cc(-c2ccnc3cc(-c4cn(C)c5ccccc45)nn23)cc(OC)c1OC

Standard InChI:  InChI=1S/C24H22N4O3/c1-27-14-17(16-7-5-6-8-20(16)27)18-13-23-25-10-9-19(28(23)26-18)15-11-21(29-2)24(31-4)22(12-15)30-3/h5-14H,1-4H3

Standard InChI Key:  VDSUFHYBIPYECF-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4752571

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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: 414.47

Molecular Weight (Monoisotopic): 414.1692

AlogP: 4.58

#Rotatable Bonds: 5

Polar Surface Area: 62.81

Molecular Species: NEUTRAL

HBA: 7

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 1.03

CX LogP: 4.10

CX LogD: 4.10

Aromatic Rings: 5

Heavy Atoms: 31

QED Weighted: 0.42

Np Likeness Score: -0.89

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