ID: ALA2023989

Max Phase: Preclinical

Molecular Formula: C34H40N2O8S

Molecular Weight: 636.77

Molecule Type: Small molecule

Representations

Canonical SMILES:  Cc1ccc(S(=O)(=O)N(CC(=O)N(Cc2ccc(C3CCCCC3)cc2)c2ccc(C(=O)O)c(O)c2)C(=O)OC(C)(C)C)cc1

Standard InChI:  InChI=1S/C34H40N2O8S/c1-23-10-17-28(18-11-23)45(42,43)36(33(41)44-34(2,3)4)22-31(38)35(27-16-19-29(32(39)40)30(37)20-27)21-24-12-14-26(15-13-24)25-8-6-5-7-9-25/h10-20,25,37H,5-9,21-22H2,1-4H3,(H,39,40)

Standard InChI Key:  PZIAIBCFVUIGPT-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: 636.77

Molecular Weight (Monoisotopic): 636.2505

AlogP: 6.61

#Rotatable Bonds: 9

Polar Surface Area: 141.52

Molecular Species: ACID

HBA: 7

HBD: 2

#RO5 Violations: 2

HBA (Lipinski): 10

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 2.85

CX Basic pKa:

CX LogP: 7.60

CX LogD: 4.11

Aromatic Rings: 3

Heavy Atoms: 45

QED Weighted: 0.27

Np Likeness Score: -0.96

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]

2. Page BD, Croucher DC, Li ZH, Haftchenary S, Jimenez-Zepeda VH, Atkinson J, Spagnuolo PA, Wong YL, Colaguori R, Lewis AM, Schimmer AD, Trudel S, Gunning PT..  (2013)  Inhibiting aberrant signal transducer and activator of transcription protein activation with tetrapodal, small molecule Src homology 2 domain binders: promising agents against multiple myeloma.,  56  (18): [PMID:23968501] [10.1021/jm3017255]

Source

Source(1):

• Scientific Literature