N1,N1-dimethyl-N4-(7-(3,4,5-trimethoxyphenyl)-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)benzene-1,4-diamine

ID: ALA5282856

Chembl Id: CHEMBL5282856

Max Phase: Preclinical

Molecular Formula: C22H24N6O3

Molecular Weight: 420.47

Names and Identifiers

Canonical SMILES:  COc1cc(-c2ccnc3nc(Nc4ccc(N(C)C)cc4)nn23)cc(OC)c1OC

Standard InChI:  InChI=1S/C22H24N6O3/c1-27(2)16-8-6-15(7-9-16)24-21-25-22-23-11-10-17(28(22)26-21)14-12-18(29-3)20(31-5)19(13-14)30-4/h6-13H,1-5H3,(H,24,26)

Standard InChI Key:  GNPBJZHJQFMBSO-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5282856

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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: 420.47

Molecular Weight (Monoisotopic): 420.1910

AlogP: 3.63

#Rotatable Bonds: 7

Polar Surface Area: 86.04

Molecular Species: NEUTRAL

HBA: 9

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 9

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 12.13

CX Basic pKa: 5.82

CX LogP: 3.53

CX LogD: 3.52

Aromatic Rings: 4

Heavy Atoms: 31

QED Weighted: 0.49

Np Likeness Score: -1.22

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