ID: ALA2024086

Max Phase: Preclinical

Molecular Formula: C28H30N2O8S

Molecular Weight: 554.62

Molecule Type: Small molecule

Representations

Canonical SMILES:  Cc1ccc(S(=O)(=O)N(CC(=O)N(Cc2ccccc2)c2ccc(C(=O)O)c(O)c2)C(=O)OC(C)(C)C)cc1

Standard InChI:  InChI=1S/C28H30N2O8S/c1-19-10-13-22(14-11-19)39(36,37)30(27(35)38-28(2,3)4)18-25(32)29(17-20-8-6-5-7-9-20)21-12-15-23(26(33)34)24(31)16-21/h5-16,31H,17-18H2,1-4H3,(H,33,34)

Standard InChI Key:  VZOHGLKGQFRDHD-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: 554.62

Molecular Weight (Monoisotopic): 554.1723

AlogP: 4.56

#Rotatable Bonds: 8

Polar Surface Area: 141.52

Molecular Species: ACID

HBA: 7

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 10

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 2.85

CX Basic pKa:

CX LogP: 5.48

CX LogD: 1.99

Aromatic Rings: 3

Heavy Atoms: 39

QED Weighted: 0.41

Np Likeness Score: -1.12

References

1. 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