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

ID: ALA4748776

Chembl Id: CHEMBL4748776

PubChem CID: 162649578

Max Phase: Preclinical

Molecular Formula: C24H22N4O4

Molecular Weight: 430.46

Molecule Type: Unknown

Names and Identifiers

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

Standard InChI:  InChI=1S/C24H22N4O4/c1-30-21-10-15(11-22(31-2)24(21)32-3)19-8-9-25-23-12-18(26-28(19)23)17-13-27(14-29)20-7-5-4-6-16(17)20/h4-13,29H,14H2,1-3H3

Standard InChI Key:  JPOXUZPOKDKJIQ-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4748776

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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: 430.46

Molecular Weight (Monoisotopic): 430.1641

AlogP: 3.99

#Rotatable Bonds: 6

Polar Surface Area: 83.04

Molecular Species: NEUTRAL

HBA: 8

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 8

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 13.85

CX Basic pKa: 1.03

CX LogP: 3.52

CX LogD: 3.52

Aromatic Rings: 5

Heavy Atoms: 32

QED Weighted: 0.44

Np Likeness Score: -0.90

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