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

ID: ALA4749444

Chembl Id: CHEMBL4749444

PubChem CID: 162651671

Max Phase: Preclinical

Molecular Formula: C23H20N4O3

Molecular Weight: 400.44

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  COc1cc(-c2ccnc3cc(-c4c[nH]c5ccccc45)nn23)cc(OC)c1OC

Standard InChI:  InChI=1S/C23H20N4O3/c1-28-20-10-14(11-21(29-2)23(20)30-3)19-8-9-24-22-12-18(26-27(19)22)16-13-25-17-7-5-4-6-15(16)17/h4-13,25H,1-3H3

Standard InChI Key:  QBOYKCOMQAOZNC-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4749444

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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: 400.44

Molecular Weight (Monoisotopic): 400.1535

AlogP: 4.57

#Rotatable Bonds: 5

Polar Surface Area: 73.67

Molecular Species: NEUTRAL

HBA: 6

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 1.04

CX LogP: 3.88

CX LogD: 3.88

Aromatic Rings: 5

Heavy Atoms: 30

QED Weighted: 0.47

Np Likeness Score: -0.73

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