ID: ALA2023987

Max Phase: Preclinical

Molecular Formula: C36H36N4O8S2

Molecular Weight: 716.84

Molecule Type: Small molecule

Representations

Canonical SMILES:  Cc1ccc(S(=O)(=O)N(C)CC(=O)N(Cc2ccc(C3CCN(S(=O)(=O)c4ccc(C#N)cc4)CC3)cc2)c2ccc(C(=O)O)c(O)c2)cc1

Standard InChI:  InChI=1S/C36H36N4O8S2/c1-25-3-12-31(13-4-25)49(45,46)38(2)24-35(42)40(30-11-16-33(36(43)44)34(41)21-30)23-27-5-9-28(10-6-27)29-17-19-39(20-18-29)50(47,48)32-14-7-26(22-37)8-15-32/h3-16,21,29,41H,17-20,23-24H2,1-2H3,(H,43,44)

Standard InChI Key:  SPAFCKGZPNCDEP-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: 716.84

Molecular Weight (Monoisotopic): 716.1975

AlogP: 4.69

#Rotatable Bonds: 11

Polar Surface Area: 176.39

Molecular Species: ACID

HBA: 8

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 12

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 2.85

CX Basic pKa:

CX LogP: 5.23

CX LogD: 1.74

Aromatic Rings: 4

Heavy Atoms: 50

QED Weighted: 0.22

Np Likeness Score: -1.55

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. Debnath B, Xu S, Neamati N..  (2012)  Small molecule inhibitors of signal transducer and activator of transcription 3 (Stat3) protein.,  55  (15): [PMID:22650325] [10.1021/jm300207s]

Source

Source(1):

• Scientific Literature