ID: ALA1077234

Max Phase: Preclinical

Molecular Formula: C42H56N2O12S3

Molecular Weight: 877.11

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](COCc5ccc6ccccc6c5)[C@@H](O)[C@H](O)[C@H]4O)[C@H](O)[C@H]3O)cccc12

Standard InChI:  InChI=1S/C42H56N2O12S3/c1-44(2)31-14-8-13-30-29(31)12-9-15-34(30)59(51,52)43-18-21-57-19-6-3-7-20-58-42-39(50)37(48)40(32(23-45)55-42)56-41-38(49)36(47)35(46)33(54-41)25-53-24-26-16-17-27-10-4-5-11-28(27)22-26/h4-5,8-17,22,32-33,35-43,45-50H,3,6-7,18-21,23-25H2,1-2H3/t32-,33-,35-,36+,37-,38-,39-,40-,41-,42+/m1/s1

Standard InChI Key:  SIAZQINJGPVCHF-NYDGXXASSA-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: 877.11

Molecular Weight (Monoisotopic): 876.2995

AlogP: 2.82

#Rotatable Bonds: 20

Polar Surface Area: 207.71

Molecular Species: NEUTRAL

HBA: 15

HBD: 7

#RO5 Violations: 3

HBA (Lipinski): 14

HBD (Lipinski): 7

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 9.91

CX Basic pKa: 4.63

CX LogP: 3.34

CX LogD: 3.34

Aromatic Rings: 4

Heavy Atoms: 59

QED Weighted: 0.06

Np Likeness Score: 0.08

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