Tyrphostin AGL-2043

ID: ALA2218927

Cas Number: 226717-28-8

PubChem CID: 9817165

Product Number: A330621, Order Now?

Max Phase: Preclinical

Molecular Formula: C15H12N4S

Molecular Weight: 280.36

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cc1nc2cc3nc(-c4cccs4)cnc3cc2n1C

Standard InChI:  InChI=1S/C15H12N4S/c1-9-17-12-6-11-10(7-14(12)19(9)2)16-8-13(18-11)15-4-3-5-20-15/h3-8H,1-2H3

Standard InChI Key:  ZGDACLBJJXLKJY-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 20 23  0  0  0  0  0  0  0  0999 V2000
   11.9726    6.8170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1476    6.8170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6627    6.1496    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.8781    6.4045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1636    5.9920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4491    6.4045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4491    7.2295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1636    7.6420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8781    7.2295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6627    7.4845    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9176    8.2691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7347    7.6420    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0202    7.2295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0202    6.4045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3057    5.9920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5520    6.3276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0000    5.7144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4125    5.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2195    5.1715    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.7347    5.9920    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  4  3  1  0
  5  4  1  0
  5  6  2  0
  7  6  1  0
  8  7  2  0
  8  9  1  0
  4  9  2  0
  9 10  1  0
  2 10  1  0
 11 10  1  0
  7 12  1  0
 13 12  2  0
 13 14  1  0
 14 15  1  0
 16 15  2  0
 17 16  1  0
 17 18  2  0
 18 19  1  0
 15 19  1  0
 14 20  2  0
  6 20  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA2218927

   AGL 2043

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 280.36

Molecular Weight (Monoisotopic): 280.0783

AlogP: 3.55

#Rotatable Bonds: 1

Polar Surface Area: 43.60

Molecular Species: NEUTRAL

HBA: 5

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 4

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 5.73

CX LogP: 2.74

CX LogD: 2.73

Aromatic Rings: 4

Heavy Atoms: 20

QED Weighted: 0.54

Np Likeness Score: -1.79

References

1. Gao Y, Davies SP, Augustin M, Woodward A, Patel UA, Kovelman R, Harvey KJ..  (2013)  A broad activity screen in support of a chemogenomic map for kinase signalling research and drug discovery.,  451  (2): [PMID:23398362] [10.1042/bj20121418]

2. Kaushal T, Srivastava G, Sharma A, Singh Negi A..  (2019)  An insight into medicinal chemistry of anticancer quinoxalines.,  27  (1): [PMID:30502116] [10.1016/j.bmc.2018.11.021]

Source

Source(1):

• Scientific Literature