ID: ALA1934614

Max Phase: Preclinical

Molecular Formula: C48H66N2O17S3

Molecular Weight: 1039.25

Molecule Type: Small molecule

Representations

Canonical SMILES:  CN(C)c1cccc2c(S(=O)(=O)NCCSCCCCCS[C@@H]3O[C@H](CO)[C@@H](O[C@H]4O[C@H](CO)[C@@H](O[C@H]5O[C@H](COCc6ccc7ccccc7c6)[C@@H](O)[C@H](O)[C@H]5O)[C@H](O)[C@H]4O)[C@H](O)[C@H]3O)cccc12

Standard InChI:  InChI=1S/C48H66N2O17S3/c1-50(2)32-14-8-13-31-30(32)12-9-15-36(31)70(60,61)49-18-21-68-19-6-3-7-20-69-48-43(59)40(56)45(34(24-52)65-48)67-47-42(58)39(55)44(33(23-51)63-47)66-46-41(57)38(54)37(53)35(64-46)26-62-25-27-16-17-28-10-4-5-11-29(28)22-27/h4-5,8-17,22,33-35,37-49,51-59H,3,6-7,18-21,23-26H2,1-2H3/t33-,34-,35-,37-,38+,39-,40-,41-,42-,43-,44-,45-,46-,47-,48+/m1/s1

Standard InChI Key:  HTBUOMWHVHYMMT-QFIGPQLCSA-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: 1039.25

Molecular Weight (Monoisotopic): 1038.3524

AlogP:

#Rotatable Bonds:

Polar Surface Area:

Molecular Species:

HBA:

HBD:

#RO5 Violations:

HBA (Lipinski):

HBD (Lipinski):

#RO5 Violations (Lipinski):

CX Acidic pKa:

CX Basic pKa:

CX LogP:

CX LogD:

Aromatic Rings:

Heavy Atoms:

QED Weighted:

Np Likeness Score:

References

1. Oka H, Koyama T, Hatano K, Matsuoka K..  (2012)  Synthetic studies of bi-fluorescence-labeled maltooligosaccharides as substrates for α-amylase on the basis of fluorescence resonance energy transfer (FRET).,  20  (1): [PMID:22100259] [10.1016/j.bmc.2011.10.065]

Source

Source(1):

• Scientific Literature