ID: ALA2312001

Max Phase: Preclinical

Molecular Formula: C28H19N3O12S2

Molecular Weight: 653.60

Molecule Type: Small molecule

Representations

Canonical SMILES:  O=C(Nc1ccc(OS(=O)(=O)O)cc1)c1cccc(N2C(=O)c3ccc(C(=O)Nc4ccc(OS(=O)(=O)O)cc4)cc3C2=O)c1

Standard InChI:  InChI=1S/C28H19N3O12S2/c32-25(29-18-5-9-21(10-6-18)42-44(36,37)38)16-2-1-3-20(14-16)31-27(34)23-13-4-17(15-24(23)28(31)35)26(33)30-19-7-11-22(12-8-19)43-45(39,40)41/h1-15H,(H,29,32)(H,30,33)(H,36,37,38)(H,39,40,41)

Standard InChI Key:  XUAVRIKIMXNACQ-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: 653.60

Molecular Weight (Monoisotopic): 653.0410

AlogP: 3.36

#Rotatable Bonds: 9

Polar Surface Area: 222.78

Molecular Species: ACID

HBA: 10

HBD: 4

#RO5 Violations: 1

HBA (Lipinski): 15

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 2

CX Acidic pKa: -2.39

CX Basic pKa:

CX LogP: -1.05

CX LogD: -1.55

Aromatic Rings: 4

Heavy Atoms: 45

QED Weighted: 0.15

Np Likeness Score: -0.73

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