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

ID: ALA4762181

Chembl Id: CHEMBL4762181

PubChem CID: 162660796

Max Phase: Preclinical

Molecular Formula: C22H21N3O3

Molecular Weight: 375.43

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  COc1cc(-c2ccnc3c(-c4ccc(C)cc4)cnn23)cc(OC)c1OC

Standard InChI:  InChI=1S/C22H21N3O3/c1-14-5-7-15(8-6-14)17-13-24-25-18(9-10-23-22(17)25)16-11-19(26-2)21(28-4)20(12-16)27-3/h5-13H,1-4H3

Standard InChI Key:  ZRCIMRPTVIAJEK-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4762181

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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: 375.43

Molecular Weight (Monoisotopic): 375.1583

AlogP: 4.40

#Rotatable Bonds: 5

Polar Surface Area: 57.88

Molecular Species: NEUTRAL

HBA: 6

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 0.93

CX LogP: 3.91

CX LogD: 3.91

Aromatic Rings: 4

Heavy Atoms: 28

QED Weighted: 0.52

Np Likeness Score: -0.81

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