2-(4-methoxyphenyl)-7-(3,4,5-trimethoxyphenyl)-[1,2,4]triazolo[1,5-a]pyrimidine

ID: ALA4877489

PubChem CID: 164628017

Max Phase: Preclinical

Molecular Formula: C21H20N4O4

Molecular Weight: 392.42

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  COc1ccc(-c2nc3nccc(-c4cc(OC)c(OC)c(OC)c4)n3n2)cc1

Standard InChI:  InChI=1S/C21H20N4O4/c1-26-15-7-5-13(6-8-15)20-23-21-22-10-9-16(25(21)24-20)14-11-17(27-2)19(29-4)18(12-14)28-3/h5-12H,1-4H3

Standard InChI Key:  XWHQDNVKMJNALB-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

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   29.2418  -11.4855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.2390  -10.6549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.5235  -10.2458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.9519  -10.2398    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   30.6680  -10.6495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.9569  -11.8969    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   29.9582  -12.7219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   26.3892   -9.0082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.6724   -9.4172    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   26.2123  -11.4656    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.9784  -12.2634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.1529  -12.2600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.7388  -12.9727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.1496  -13.6891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.9789  -13.6884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.3893  -12.9751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.7364  -14.4032    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.9114  -14.4022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 25 28  1  0
 28 29  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4877489

   ---

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: 392.42

Molecular Weight (Monoisotopic): 392.1485

AlogP: 3.49

#Rotatable Bonds: 6

Polar Surface Area: 80.00

Molecular Species: NEUTRAL

HBA: 8

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 8

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 3.49

CX LogD: 3.49

Aromatic Rings: 4

Heavy Atoms: 29

QED Weighted: 0.50

Np Likeness Score: -1.03

References

1. Huo XS, Jian XE, Ou-Yang J, Chen L, Yang F, Lv DX, You WW, Rao JJ, Zhao PL..  (2021)  Discovery of highly potent tubulin polymerization inhibitors: Design, synthesis, and structure-activity relationships of novel 2,7-diaryl-[1,2,4]triazolo[1,5-a]pyrimidines.,  220  [PMID:33895499] [10.1016/j.ejmech.2021.113449]

Source

Source(1):

• Scientific Literature