ID: ALA1881825

Max Phase: Preclinical

Molecular Formula: C35H38N4O8S

Molecular Weight: 674.78

Molecule Type: Small molecule

Representations

Canonical SMILES:  C[C@@H]1CN([C@@H](C)CO)C(=O)c2cccc(NC(=O)Nc3cccc4ccccc34)c2O[C@H]1CN(C)S(=O)(=O)c1ccc2c(c1)OCCO2

Standard InChI:  InChI=1S/C35H38N4O8S/c1-22-19-39(23(2)21-40)34(41)27-11-7-13-29(37-35(42)36-28-12-6-9-24-8-4-5-10-26(24)28)33(27)47-32(22)20-38(3)48(43,44)25-14-15-30-31(18-25)46-17-16-45-30/h4-15,18,22-23,32,40H,16-17,19-21H2,1-3H3,(H2,36,37,42)/t22-,23+,32+/m1/s1

Standard InChI Key:  YDFFDCBBGWXONN-MODXFSQWSA-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: 674.78

Molecular Weight (Monoisotopic): 674.2410

AlogP: 4.80

#Rotatable Bonds: 8

Polar Surface Area: 146.74

Molecular Species: NEUTRAL

HBA: 8

HBD: 3

#RO5 Violations: 1

HBA (Lipinski): 12

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 10.56

CX Basic pKa:

CX LogP: 3.77

CX LogD: 3.77

Aromatic Rings: 4

Heavy Atoms: 48

QED Weighted: 0.24

Np Likeness Score: -0.81

References

1. PubChem BioAssay data set, 

2. PubChem BioAssay data set, 

3. Chou DH, Duvall JR, Gerard B, Liu H, Pandya BA, Suh BC, Forbeck EM, Faloon P, Wagner BK, Marcaurelle LA..  (2011)  Synthesis of a novel suppressor of beta-cell apoptosis via diversity-oriented synthesis.,  2  (9): [PMID:21927648] [10.1021/ml200120m]

4. Scully SS, Tang AJ, Lundh M, Mosher CM, Perkins KM, Wagner BK..  (2013)  Small-molecule inhibitors of cytokine-mediated STAT1 signal transduction in β-cells with improved aqueous solubility.,  56  (10): [PMID:23617753] [10.1021/jm400397x]

Source

Source(2):

• Scientific Literature
• PubChem BioAssays