ID: ALA4102541

Max Phase: Preclinical

Molecular Formula: C43H43NO10S2

Molecular Weight: 797.95

Molecule Type: Small molecule

Representations

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

Standard InChI:  InChI=1S/C43H43NO10S2/c1-4-32-8-21-40(22-9-32)54-41-23-15-37(16-24-41)44-43(45)42-29-35(30-50-38-17-10-33(11-18-38)25-27-55(46,47)52-5-2)7-14-36(42)31-51-39-19-12-34(13-20-39)26-28-56(48,49)53-6-3/h7-29H,4-6,30-31H2,1-3H3,(H,44,45)/b27-25+,28-26+

Standard InChI Key:  BSCXEBXTROAYBW-NBHCHVEOSA-N

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

Properties

Molecular Weight: 797.95

Molecular Weight (Monoisotopic): 797.2328

AlogP: 9.13

#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: 8.93

CX LogD: 8.93

Aromatic Rings: 5

Heavy Atoms: 56

QED Weighted: 0.08

Np Likeness Score: -0.61

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]

Source

Source(1):

• Scientific Literature