ID: ALA4094898

Max Phase: Preclinical

Molecular Formula: C47H43NO10S2

Molecular Weight: 845.99

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(-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

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: 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]

Source

Source(1):

• Scientific Literature