5-bromo-2-methoxy-4-((3-(methylthio)-5-phenyl-4H-1,2,4-triazol-4-ylimino)methyl)phenol

ID: ALA4847656

Cas Number: 694522-87-7

PubChem CID: 135401714

Product Number: E420051, Order Now?

Max Phase: Preclinical

Molecular Formula: C17H15BrN4O2S

Molecular Weight: 419.30

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  COc1cc(/C=N/n2c(SC)nnc2-c2ccccc2)c(Br)cc1O

Standard InChI:  InChI=1S/C17H15BrN4O2S/c1-24-15-8-12(13(18)9-14(15)23)10-19-22-16(20-21-17(22)25-2)11-6-4-3-5-7-11/h3-10,23H,1-2H3/b19-10+

Standard InChI Key:  DARDDBZKGVEVKB-VXLYETTFSA-N

Molfile:  

 
     RDKit          2D

 25 27  0  0  0  0  0  0  0  0999 V2000
    6.5870   -8.1678    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.4042   -8.1678    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.6586   -7.3911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9956   -6.9090    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3369   -7.3911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9944   -6.0918    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4361   -7.1397    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    9.0427   -7.6873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5618   -7.1415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3926   -6.3409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6161   -6.0886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0081   -6.6360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1818   -7.4388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9581   -7.6873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7015   -5.6821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7002   -4.8649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4064   -4.4576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4055   -3.6412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6966   -3.2328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9872   -3.6469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9916   -4.4620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6943   -2.4156    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2774   -3.2419    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2733   -2.4247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1142   -4.8659    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5  1  2  0
  4  6  1  0
  3  7  1  0
  7  8  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14  9  1  0
  5  9  1  0
  6 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 16  1  0
 19 22  1  0
 20 23  1  0
 23 24  1  0
 17 25  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4847656

   (E/Z)-GO289

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 419.30

Molecular Weight (Monoisotopic): 418.0099

AlogP: 4.03

#Rotatable Bonds: 5

Polar Surface Area: 72.53

Molecular Species: NEUTRAL

HBA: 7

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 8.47

CX Basic pKa: 0.31

CX LogP: 4.01

CX LogD: 3.97

Aromatic Rings: 3

Heavy Atoms: 25

QED Weighted: 0.50

Np Likeness Score: -1.35

References

1. Borgo C, Cesaro L, Hirota T, Kuwata K, D'Amore C, Ruppert T, Blatnik R, Salvi M, Pinna LA..  (2021)  Comparing the efficacy and selectivity of Ck2 inhibitors. A phosphoproteomics approach.,  214  [PMID:33548633] [10.1016/j.ejmech.2021.113217]

Source

Source(1):

• Scientific Literature