ID: ALA1829862

Max Phase: Preclinical

Molecular Formula: C32H38N2O6S

Molecular Weight: 578.73

Molecule Type: Small molecule

Representations

Canonical SMILES:  Cc1cc(C)c(S(=O)(=O)N(C)CC(=O)N(Cc2ccc(C3CCCCC3)cc2)c2ccc(C(=O)O)c(O)c2)c(C)c1

Standard InChI:  InChI=1S/C32H38N2O6S/c1-21-16-22(2)31(23(3)17-21)41(39,40)33(4)20-30(36)34(27-14-15-28(32(37)38)29(35)18-27)19-24-10-12-26(13-11-24)25-8-6-5-7-9-25/h10-18,25,35H,5-9,19-20H2,1-4H3,(H,37,38)

Standard InChI Key:  XRIZHIWNZHWNQG-UHFFFAOYSA-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: 578.73

Molecular Weight (Monoisotopic): 578.2451

AlogP: 5.92

#Rotatable Bonds: 9

Polar Surface Area: 115.22

Molecular Species: ACID

HBA: 5

HBD: 2

#RO5 Violations: 2

HBA (Lipinski): 8

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 2.85

CX Basic pKa:

CX LogP: 7.19

CX LogD: 3.70

Aromatic Rings: 3

Heavy Atoms: 41

QED Weighted: 0.33

Np Likeness Score: -1.08

References

1. Page BD, Fletcher S, Yue P, Li Z, Zhang X, Sharmeen S, Datti A, Wrana JL, Trudel S, Schimmer AD, Turkson J, Gunning PT..  (2011)  Identification of a non-phosphorylated, cell permeable, small molecule ligand for the Stat3 SH2 domain.,  21  (18): [PMID:21788134] [10.1016/j.bmcl.2011.06.056]

2. Page BD, Khoury H, Laister RC, Fletcher S, Vellozo M, Manzoli A, Yue P, Turkson J, Minden MD, Gunning PT..  (2012)  Small molecule STAT5-SH2 domain inhibitors exhibit potent antileukemia activity.,  55  (3): [PMID:22148584] [10.1021/jm200720n]

Source

Source(1):

• Scientific Literature