N-phenyl-7-(3,4,5-trimethoxyphenyl)-[1,2,4]triazolo[1,5-a]pyrimidin-2-amine

ID: ALA5278079

Chembl Id: CHEMBL5278079

Max Phase: Preclinical

Molecular Formula: C20H19N5O3

Molecular Weight: 377.40

Names and Identifiers

Canonical SMILES:  COc1cc(-c2ccnc3nc(Nc4ccccc4)nn23)cc(OC)c1OC

Standard InChI:  InChI=1S/C20H19N5O3/c1-26-16-11-13(12-17(27-2)18(16)28-3)15-9-10-21-20-23-19(24-25(15)20)22-14-7-5-4-6-8-14/h4-12H,1-3H3,(H,22,24)

Standard InChI Key:  VDPBEGMCCDXLFR-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5278079

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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: 377.40

Molecular Weight (Monoisotopic): 377.1488

AlogP: 3.56

#Rotatable Bonds: 6

Polar Surface Area: 82.80

Molecular Species: NEUTRAL

HBA: 8

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 8

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 10.76

CX Basic pKa: ┄

CX LogP: 3.43

CX LogD: 3.43

Aromatic Rings: 4

Heavy Atoms: 28

QED Weighted: 0.55

Np Likeness Score: -1.09

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