ID: ALA2312000

Max Phase: Preclinical

Molecular Formula: C25H19NO7S

Molecular Weight: 477.49

Molecule Type: Small molecule

Representations

Canonical SMILES:  Cc1ccc(CN2C(=O)c3oc4ccccc4c(=O)c3C2c2cccc(OS(=O)(=O)O)c2)cc1

Standard InChI:  InChI=1S/C25H19NO7S/c1-15-9-11-16(12-10-15)14-26-22(17-5-4-6-18(13-17)33-34(29,30)31)21-23(27)19-7-2-3-8-20(19)32-24(21)25(26)28/h2-13,22H,14H2,1H3,(H,29,30,31)

Standard InChI Key:  ZTSXRMYCRNAHEJ-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: 477.49

Molecular Weight (Monoisotopic): 477.0882

AlogP: 4.03

#Rotatable Bonds: 5

Polar Surface Area: 114.12

Molecular Species: ACID

HBA: 6

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 8

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: -2.33

CX Basic pKa:

CX LogP: 1.83

CX LogD: 1.44

Aromatic Rings: 4

Heavy Atoms: 34

QED Weighted: 0.43

Np Likeness Score: -0.46

References

1. Sidhu PS, Mosier PD, Zhou Q, Desai UR..  (2013)  On scaffold hopping: challenges in the discovery of sulfated small molecules as mimetics of glycosaminoglycans.,  23  (1): [PMID:23164711] [10.1016/j.bmcl.2012.10.079]

Source

Source(1):

• Scientific Literature