ID: ALA261523

Max Phase: Preclinical

Molecular Formula: C26H43NO19S

Molecular Weight: 705.69

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](O)[C@H](O)[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]3O)[C@@H](CO)O[C@H]2S1

Standard InChI:  InChI=1S/C26H43NO19S/c1-6-27-11-15(34)21(9(4-30)44-26(11)47-6)45-25-20(39)22(46-24-19(38)17(36)13(32)8(3-29)42-24)14(33)10(43-25)5-40-23-18(37)16(35)12(31)7(2-28)41-23/h7-26,28-39H,2-5H2,1H3/t7-,8-,9-,10-,11-,12-,13-,14-,15-,16+,17+,18+,19+,20+,21-,22+,23+,24+,25+,26+/m1/s1

Standard InChI Key:  KVXTWQKKYLJELN-OXCLUMMLSA-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: 705.69

Molecular Weight (Monoisotopic): 705.2150

AlogP: -7.57

#Rotatable Bonds: 10

Polar Surface Area: 319.73

Molecular Species: NEUTRAL

HBA: 21

HBD: 12

#RO5 Violations: 3

HBA (Lipinski): 20

HBD (Lipinski): 12

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 11.86

CX Basic pKa: 2.01

CX LogP: -6.68

CX LogD: -6.68

Aromatic Rings: 0

Heavy Atoms: 47

QED Weighted: 0.10

Np Likeness Score: 1.16

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