ID: ALA4066472

Max Phase: Preclinical

Molecular Formula: C41H37BrClNO10S2

Molecular Weight: 883.24

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(Br)cc4Cl)cc3)c2)cc1

Standard InChI:  InChI=1S/C41H37BrClNO10S2/c1-3-52-55(46,47)23-21-29-6-14-35(15-7-29)50-27-31-5-10-32(28-51-36-16-8-30(9-17-36)22-24-56(48,49)53-4-2)38(25-31)41(45)44-34-12-18-37(19-13-34)54-40-20-11-33(42)26-39(40)43/h5-26H,3-4,27-28H2,1-2H3,(H,44,45)/b23-21+,24-22+

Standard InChI Key:  FOVKVHAIGLVLBH-MBALSZOMSA-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: 883.24

Molecular Weight (Monoisotopic): 881.0731

AlogP: 9.98

#Rotatable Bonds: 18

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: 9.35

CX LogD: 9.35

Aromatic Rings: 5

Heavy Atoms: 56

QED Weighted: 0.08

Np Likeness Score: -0.73

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