ID: ALA3358609

Max Phase: Preclinical

Molecular Formula: C27H25F5N2O6S

Molecular Weight: 600.56

Molecule Type: Small molecule

Representations

Canonical SMILES:  CN(CC(=O)N(Cc1ccc(C(C)(C)C)cc1)c1ccc(C(=O)O)c(O)c1)S(=O)(=O)c1c(F)c(F)c(F)c(F)c1F

Standard InChI:  InChI=1S/C27H25F5N2O6S/c1-27(2,3)15-7-5-14(6-8-15)12-34(16-9-10-17(26(37)38)18(35)11-16)19(36)13-33(4)41(39,40)25-23(31)21(29)20(28)22(30)24(25)32/h5-11,35H,12-13H2,1-4H3,(H,37,38)

Standard InChI Key:  JABKRSQEWFBIFT-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: 600.56

Molecular Weight (Monoisotopic): 600.1353

AlogP: 4.94

#Rotatable Bonds: 8

Polar Surface Area: 115.22

Molecular Species: ACID

HBA: 5

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 8

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 2.85

CX Basic pKa:

CX LogP: 5.79

CX LogD: 2.30

Aromatic Rings: 3

Heavy Atoms: 41

QED Weighted: 0.22

Np Likeness Score: -1.21

References

1. Cumaraswamy AA, Lewis AM, Geletu M, Todic A, Diaz DB, Cheng XR, Brown CE, Laister RC, Muench D, Kerman K, Grimes HL, Minden MD, Gunning PT..  (2014)  Nanomolar-Potency Small Molecule Inhibitor of STAT5 Protein.,  5  (11): [PMID:25419444] [10.1021/ml500165r]

Source

Source(1):

• Scientific Literature