ID: ALA1829870

Max Phase: Preclinical

Molecular Formula: C35H36N2O6S

Molecular Weight: 612.75

Molecule Type: Small molecule

Representations

Canonical SMILES:  CN(CC(=O)N(Cc1ccc(C2CCCCC2)cc1)c1ccc(C(=O)O)c(O)c1)S(=O)(=O)c1ccc(-c2ccccc2)cc1

Standard InChI:  InChI=1S/C35H36N2O6S/c1-36(44(42,43)31-19-16-29(17-20-31)27-10-6-3-7-11-27)24-34(39)37(30-18-21-32(35(40)41)33(38)22-30)23-25-12-14-28(15-13-25)26-8-4-2-5-9-26/h3,6-7,10-22,26,38H,2,4-5,8-9,23-24H2,1H3,(H,40,41)

Standard InChI Key:  GRZVRLZPDWYVKR-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: 612.75

Molecular Weight (Monoisotopic): 612.2294

AlogP: 6.66

#Rotatable Bonds: 10

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: 7.29

CX LogD: 3.80

Aromatic Rings: 4

Heavy Atoms: 44

QED Weighted: 0.21

Np Likeness Score: -1.05

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