1-(7-(4-methoxy-3-nitrophenyl)-5-methyl-2-(3,4,5-trimethoxyphenyl)-1,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)ethan-1-one

ID: ALA5279884

Chembl Id: CHEMBL5279884

Max Phase: Preclinical

Molecular Formula: C24H25N5O7

Molecular Weight: 495.49

Names and Identifiers

Canonical SMILES:  COc1ccc(C2C(C(C)=O)=C(C)N=C3N=C(c4cc(OC)c(OC)c(OC)c4)NN32)cc1[N+](=O)[O-]

Standard InChI:  InChI=1S/C24H25N5O7/c1-12-20(13(2)30)21(14-7-8-17(33-3)16(9-14)29(31)32)28-24(25-12)26-23(27-28)15-10-18(34-4)22(36-6)19(11-15)35-5/h7-11,21H,1-6H3,(H,25,26,27)

Standard InChI Key:  GIAJIOWAVCZTOH-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5279884

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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: 495.49

Molecular Weight (Monoisotopic): 495.1754

AlogP: 3.17

#Rotatable Bonds: 8

Polar Surface Area: 137.12

Molecular Species: NEUTRAL

HBA: 11

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 12

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: 6.06

CX LogP: 2.19

CX LogD: 2.16

Aromatic Rings: 2

Heavy Atoms: 36

QED Weighted: 0.43

Np Likeness Score: -0.82

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