ID: ALA1934615

Max Phase: Preclinical

Molecular Formula: C54H76N2O22S3

Molecular Weight: 1201.39

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](CO)[C@@H](O[C@H]6O[C@H](COCc7ccc8ccccc8c7)[C@@H](O)[C@H](O)[C@H]6O)[C@H](O)[C@H]5O)[C@H](O)[C@H]4O)[C@H](O)[C@H]3O)cccc12

Standard InChI:  InChI=1S/C54H76N2O22S3/c1-56(2)33-14-8-13-32-31(33)12-9-15-38(32)81(69,70)55-18-21-79-19-6-3-7-20-80-54-47(68)43(64)50(36(25-59)75-54)78-53-46(67)42(63)49(35(24-58)73-53)77-52-45(66)41(62)48(34(23-57)72-52)76-51-44(65)40(61)39(60)37(74-51)27-71-26-28-16-17-29-10-4-5-11-30(29)22-28/h4-5,8-17,22,34-37,39-55,57-68H,3,6-7,18-21,23-27H2,1-2H3/t34-,35-,36-,37-,39-,40+,41-,42-,43-,44-,45-,46-,47-,48-,49-,50-,51-,52-,53-,54+/m1/s1

Standard InChI Key:  XPSOJDNZNPBKLD-SIPLUIBHSA-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: 1201.39

Molecular Weight (Monoisotopic): 1200.4052

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