ID: ALA4519227

Max Phase: Preclinical

Molecular Formula: C34H38O16S

Molecular Weight: 734.73

Molecule Type: Unknown

Representations

Canonical SMILES:  COc1ccc2cc(CO[C@H]3[C@@H](O)[C@@H](CO)O[C@@H](S[C@@H]4O[C@H](CO)[C@H](O)[C@H](OCc5cc6ccc(OC)cc6oc5=O)[C@H]4O)[C@@H]3O)c(=O)oc2c1

Standard InChI:  InChI=1S/C34H38O16S/c1-43-19-5-3-15-7-17(31(41)47-21(15)9-19)13-45-29-25(37)23(11-35)49-33(27(29)39)51-34-28(40)30(26(38)24(12-36)50-34)46-14-18-8-16-4-6-20(44-2)10-22(16)48-32(18)42/h3-10,23-30,33-40H,11-14H2,1-2H3/t23-,24-,25+,26+,27-,28-,29+,30+,33+,34+/m1/s1

Standard InChI Key:  DNOXSHLEGBCFLX-JBKGHAIWSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 734.73

Molecular Weight (Monoisotopic): 734.1881

AlogP: 0.00

#Rotatable Bonds: 12

Polar Surface Area: 237.18

Molecular Species: NEUTRAL

HBA: 17

HBD: 6

#RO5 Violations: 3

HBA (Lipinski): 16

HBD (Lipinski): 6

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 12.29

CX Basic pKa:

CX LogP: -0.58

CX LogD: -0.58

Aromatic Rings: 4

Heavy Atoms: 51

QED Weighted: 0.11

Np Likeness Score: 0.52

References

1. Rajput VK, MacKinnon A, Mandal S, Collins P, Blanchard H, Leffler H, Sethi T, Schambye H, Mukhopadhyay B, Nilsson UJ..  (2016)  A Selective Galactose-Coumarin-Derived Galectin-3 Inhibitor Demonstrates Involvement of Galectin-3-glycan Interactions in a Pulmonary Fibrosis Model.,  59  (17): [PMID:27500311] [10.1021/acs.jmedchem.6b00957]

Source

Source(1):

• Scientific Literature