ID: ALA1934616

Max Phase: Preclinical

Molecular Formula: C60H86N2O27S3

Molecular Weight: 1363.54

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](COCc8ccc9ccccc9c8)[C@@H](O)[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/C60H86N2O27S3/c1-62(2)34-14-8-13-33-32(34)12-9-15-40(33)92(78,79)61-18-21-90-19-6-3-7-20-91-60-51(77)46(72)55(38(26-66)85-60)89-59-50(76)45(71)54(37(25-65)83-59)88-58-49(75)44(70)53(36(24-64)82-58)87-57-48(74)43(69)52(35(23-63)81-57)86-56-47(73)42(68)41(67)39(84-56)28-80-27-29-16-17-30-10-4-5-11-31(30)22-29/h4-5,8-17,22,35-39,41-61,63-77H,3,6-7,18-21,23-28H2,1-2H3/t35-,36-,37-,38-,39-,41-,42+,43-,44-,45-,46-,47-,48-,49-,50-,51-,52-,53-,54-,55-,56-,57-,58-,59-,60+/m1/s1

Standard InChI Key:  XMTBFFZSKDELTB-XKNUBBOWSA-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: 1363.54

Molecular Weight (Monoisotopic): 1362.4580

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