ID: ALA259756

Max Phase: Preclinical

Molecular Formula: C62H103NO49S

Molecular Weight: 1678.53

Molecule Type: Small molecule

Representations

Canonical SMILES:  CC1=N[C@@H]2[C@@H](O)[C@H](O[C@@H]3O[C@H](CO[C@H]4O[C@H](CO[C@H]5O[C@H](CO[C@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]6O)[C@@H](O)[C@H](O)[C@@H]5O)[C@@H](O)[C@H](O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]6O)[C@@H]5O)[C@@H]4O)[C@@H](O)[C@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O)[C@@H]3O)[C@@H](CO)O[C@H]2S1

Standard InChI:  InChI=1S/C62H103NO49S/c1-12-63-23-33(80)47(19(8-70)106-62(23)113-12)107-59-46(93)50(110-60-52(39(86)28(75)16(5-67)101-60)112-61-51(38(85)27(74)17(6-68)102-61)111-57-43(90)36(83)26(73)15(4-66)99-57)32(79)22(105-59)11-96-55-44(91)49(109-58-45(92)48(30(77)18(7-69)100-58)108-56-42(89)35(82)25(72)14(3-65)98-56)31(78)21(104-55)10-95-54-41(88)37(84)29(76)20(103-54)9-94-53-40(87)34(81)24(71)13(2-64)97-53/h13-62,64-93H,2-11H2,1H3/t13-,14-,15-,16-,17-,18-,19-,20-,21-,22-,23-,24-,25-,26-,27-,28-,29-,30-,31-,32-,33-,34+,35+,36+,37+,38+,39+,40+,41+,42+,43+,44+,45+,46+,47-,48+,49+,50+,51+,52+,53+,54+,55+,56+,57+,58+,59+,60+,61+,62+/m1/s1

Standard InChI Key:  YRXPLJQBSXEGOW-LKDUVQOASA-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: 1678.53

Molecular Weight (Monoisotopic): 1677.5319

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. Li B, Takegawa K, Suzuki T, Yamamoto K, Wang LX..  (2008)  Synthesis and inhibitory activity of oligosaccharide thiazolines as a class of mechanism-based inhibitors for endo-beta-N-acetylglucosaminidases.,  16  (8): [PMID:18304822] [10.1016/j.bmc.2008.02.032]

Source

Source(1):

• Scientific Literature