ID: ALA1077235

Max Phase: Preclinical

Molecular Formula: C66H96N2O32S3

Molecular Weight: 1525.68

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](CO)[C@@H](O[C@H]7O[C@H](CO)[C@@H](O[C@H]8O[C@H](COCc9ccc%10ccccc%10c9)[C@@H](O)[C@H](O)[C@H]8O)[C@H](O)[C@H]7O)[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/C66H96N2O32S3/c1-68(2)35-14-8-13-34-33(35)12-9-15-42(34)103(87,88)67-18-21-101-19-6-3-7-20-102-66-55(86)49(80)60(40(27-73)95-66)100-65-54(85)48(79)59(39(26-72)93-65)99-64-53(84)47(78)58(38(25-71)92-64)98-63-52(83)46(77)57(37(24-70)91-63)97-62-51(82)45(76)56(36(23-69)90-62)96-61-50(81)44(75)43(74)41(94-61)29-89-28-30-16-17-31-10-4-5-11-32(31)22-30/h4-5,8-17,22,36-41,43-67,69-86H,3,6-7,18-21,23-29H2,1-2H3/t36-,37-,38-,39-,40-,41-,43-,44+,45-,46-,47-,48-,49-,50-,51-,52-,53-,54-,55-,56-,57-,58-,59-,60-,61-,62-,63-,64-,65-,66+/m1/s1

Standard InChI Key:  IHTSKBBSMJXJHZ-XUCYLINBSA-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: 1525.68

Molecular Weight (Monoisotopic): 1524.5108

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, Terunuma D, Matsuoka K..  (2010)  Simple and conveniently accessible bi-fluorescence-labeled substrates for amylases.,  20  (6): [PMID:20171095] [10.1016/j.bmcl.2010.01.117]

2. 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