2-methoxy-5-((7-(3,4,5-trimethoxyphenyl)-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)amino)phenol

ID: ALA5273733

Chembl Id: CHEMBL5273733

Max Phase: Preclinical

Molecular Formula: C21H21N5O5

Molecular Weight: 423.43

Names and Identifiers

Canonical SMILES:  COc1ccc(Nc2nc3nccc(-c4cc(OC)c(OC)c(OC)c4)n3n2)cc1O

Standard InChI:  InChI=1S/C21H21N5O5/c1-28-16-6-5-13(11-15(16)27)23-20-24-21-22-8-7-14(26(21)25-20)12-9-17(29-2)19(31-4)18(10-12)30-3/h5-11,27H,1-4H3,(H,23,25)

Standard InChI Key:  QJOAEFKUEANSIY-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5273733

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Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 423.43

Molecular Weight (Monoisotopic): 423.1543

AlogP: 3.27

#Rotatable Bonds: 7

Polar Surface Area: 112.26

Molecular Species: NEUTRAL

HBA: 10

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 10

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 9.99

CX Basic pKa: ┄

CX LogP: 2.96

CX LogD: 2.96

Aromatic Rings: 4

Heavy Atoms: 31

QED Weighted: 0.46

Np Likeness Score: -0.79

References

1. Chen L, Ji TY, Huo XS, Zeng ZY, Ye WX, Dai CC, Zhang YQ, You WW, Zhao PL..  (2022)  Rational design, synthesis and biological evaluation of novel 2-(substituted amino)-[1,2,4]triazolo[1,5-a]pyrimidines as novel tubulin polymerization inhibitors.,  244  [PMID:36334455] [10.1016/j.ejmech.2022.114864]

Source

Source(1):

• Scientific Literature