4-methoxy-N1-(7-(3,4,5-trimethoxyphenyl)-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)benzene-1,3-diamine

ID: ALA5282070

Chembl Id: CHEMBL5282070

Max Phase: Preclinical

Molecular Formula: C21H22N6O4

Molecular Weight: 422.45

Names and Identifiers

Canonical SMILES:  COc1ccc(Nc2nc3nccc(-c4cc(OC)c(OC)c(OC)c4)n3n2)cc1N

Standard InChI:  InChI=1S/C21H22N6O4/c1-28-16-6-5-13(11-14(16)22)24-20-25-21-23-8-7-15(27(21)26-20)12-9-17(29-2)19(31-4)18(10-12)30-3/h5-11H,22H2,1-4H3,(H,24,26)

Standard InChI Key:  MKVFDDXVVXYFLM-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5282070

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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: 422.45

Molecular Weight (Monoisotopic): 422.1703

AlogP: 3.15

#Rotatable Bonds: 7

Polar Surface Area: 118.05

Molecular Species: NEUTRAL

HBA: 10

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 10

HBD (Lipinski): 3

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 11.80

CX Basic pKa: 4.33

CX LogP: 2.44

CX LogD: 2.44

Aromatic Rings: 4

Heavy Atoms: 31

QED Weighted: 0.43

Np Likeness Score: -0.98

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