(1E,1'E)-diethyl-2,2'-((((2-((4-([1,1'-biphenyl]-4-yloxy)phenyl)carbamoyl)-1,4-phenylene)bis(methylene))bis(oxy))bis(4,1-phenylene))diethenesulfonate

ID: ALA4094898

PubChem CID: 137653094

Max Phase: Preclinical

Molecular Formula: C47H43NO10S2

Molecular Weight: 845.99

Molecule Type: Small molecule

This compound is available for customization.

Associated Items:

Bioactivity Summary Target Summary Assay Summary

Names and Identifiers

Canonical SMILES: CCOS(=O)(=O)/C=C/c1ccc(OCc2ccc(COc3ccc(/C=C/S(=O)(=O)OCC)cc3)c(C(=O)Nc3ccc(Oc4ccc(-c5ccccc5)cc4)cc3)c2)cc1

Standard InChI: InChI=1S/C47H43NO10S2/c1-3-56-59(50,51)30-28-35-11-20-42(21-12-35)54-33-37-10-15-40(34-55-43-22-13-36(14-23-43)29-31-60(52,53)57-4-2)46(32-37)47(49)48-41-18-26-45(27-19-41)58-44-24-16-39(17-25-44)38-8-6-5-7-9-38/h5-32H,3-4,33-34H2,1-2H3,(H,48,49)/b30-28+,31-29+

Standard InChI Key: MLQBNUCBCXWMME-FUEWEDNTSA-N

Molfile:

     RDKit          2D

 60 65  0  0  0  0  0  0  0  0999 V2000
   35.8573  -21.1442    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   35.8578  -21.9614    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   36.5652  -21.5524    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.0850  -21.5854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.7951  -21.9895    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   22.7900  -21.1725    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   28.9153  -21.2569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.7349  -21.2576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.1434  -20.5493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.7336  -19.8399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.9109  -19.8432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.5061  -20.5520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.6889  -20.5549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.2828  -21.2641    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.4656  -21.2670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.9606  -20.5490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.3694  -21.2566    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   32.1866  -21.2563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.0592  -20.5588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.2428  -20.5614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.8359  -21.2711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.2514  -21.9797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.0665  -21.9736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.5911  -21.9647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.4076  -21.9648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.8168  -21.2564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.4035  -20.5465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.5885  -20.5499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.1407  -19.1313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.9579  -19.1295    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.0187  -21.2751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.6136  -21.9848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.3913  -22.6985    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.5741  -22.7025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.1690  -23.4122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.6340  -21.2551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.0437  -21.9621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.2707  -22.6678    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   37.0879  -22.6664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.4976  -23.3735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.7306  -18.4244    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   30.1376  -17.7159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.9541  -17.7175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.3611  -17.0097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.9509  -16.3019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.1295  -16.3063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.7262  -17.0146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.3571  -15.5928    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   30.9460  -14.8865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.3554  -14.1775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.9450  -13.4791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.1269  -13.4767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.7210  -14.1882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.1337  -14.8911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.7181  -12.7743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.1277  -12.0659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.7190  -11.3591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.9009  -11.3595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.4933  -12.0727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.9043  -12.7765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0
  3  2  2  0
  5  4  2  0
  6  5  2  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12  7  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
  9 16  1  0
 16 17  1  0
 17 18  1  0
 15 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 15  1  0
 18 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 18  1  0
 10 29  1  0
 29 30  2  0
 21 31  1  0
 31 32  2  0
 32  5  1  0
  5 33  1  0
 33 34  1  0
 34 35  1  0
 26 36  1  0
 36 37  2  0
 37  2  1  0
  2 38  1  0
 38 39  1  0
 39 40  1  0
 29 41  1  0
 41 42  1  0
 42 43  2  0
 43 44  1  0
 44 45  2  0
 45 46  1  0
 46 47  2  0
 47 42  1  0
 45 48  1  0
 48 49  1  0
 49 50  2  0
 50 51  1  0
 51 52  2  0
 52 53  1  0
 53 54  2  0
 54 49  1  0
 55 56  2  0
 56 57  1  0
 57 58  2  0
 58 59  1  0
 59 60  2  0
 60 55  1  0
 52 55  1  0
M  END

Associated Targets(Human)

PTPN2 Tchem T-cell protein-tyrosine phosphatase (1317 Activities)

Discover Target: PTPN2

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

PTPN1 Tchem Protein-tyrosine phosphatase 1B (8528 Activities)

Discover Target: PTPN1

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

PTPN11 Tchem Protein-tyrosine phosphatase 2C (2297 Activities)

Discover Target: PTPN11

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

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

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: 845.99	Molecular Weight (Monoisotopic): 845.2328	AlogP: 10.23	#Rotatable Bonds: 19
Polar Surface Area: 143.53	Molecular Species: NEUTRAL	HBA: 10	HBD: 1
#RO5 Violations: 2	HBA (Lipinski): 11	HBD (Lipinski): 1	#RO5 Violations (Lipinski): 3
CX Acidic pKa: ┄	CX Basic pKa: ┄	CX LogP: 9.62	CX LogD: 9.62
Aromatic Rings: 6	Heavy Atoms: 60	QED Weighted: 0.08	Np Likeness Score: -0.56

References

1. Yang F, Xie F, Zhang Y, Xia Y, Liu W, Jiang F, Lam C, Qiao Y, Xie D, Li J, Fu L.. (2017) Y-shaped bis-arylethenesulfonic acid esters: Potential potent and membrane permeable protein tyrosine phosphatase 1B inhibitors., 27 (10): [PMID:28372909] [10.1016/j.bmcl.2017.03.060]

(1E,1'E)-diethyl-2,2'-((((2-((4-([1,1'-biphenyl]-4-yloxy)phenyl)carbamoyl)-1,4-phenylene)bis(methylene))bis(oxy))bis(4,1-phenylene))diethenesulfonate

Names and Identifiers

Alternative Forms

Associated Targets(Human)

Molecule Features

Drug Indications

Mechanisms of Action

Calculated Properties

References

Source