ID: ALA1761814

Max Phase: Preclinical

Molecular Formula: C36H55NO28

Molecular Weight: 949.82

Molecule Type: Small molecule

Representations

Canonical SMILES:  O=[N+]([O-])c1ccc(O[C@H]2O[C@H](CO)[C@@H](O[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](O)[C@H]6O)[C@H](O)[C@H]5O)[C@H](O)[C@H]4O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2O)cc1

Standard InChI:  InChI=1S/C36H55NO28/c38-5-12-17(43)18(44)23(49)33(57-12)62-29-14(7-40)59-35(25(51)20(29)46)64-31-16(9-42)61-36(27(53)22(31)48)65-30-15(8-41)60-34(26(52)21(30)47)63-28-13(6-39)58-32(24(50)19(28)45)56-11-3-1-10(2-4-11)37(54)55/h1-4,12-36,38-53H,5-9H2/t12-,13-,14-,15-,16-,17-,18+,19-,20-,21-,22-,23-,24-,25-,26-,27-,28-,29-,30-,31-,32+,33-,34-,35-,36-/m1/s1

Standard InChI Key:  YXGBAQKCCMQLGH-MYPSSPKESA-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: 949.82

Molecular Weight (Monoisotopic): 949.2911

AlogP: -9.93

#Rotatable Bonds: 16

Polar Surface Area: 459.12

Molecular Species: NEUTRAL

HBA: 28

HBD: 16

#RO5 Violations: 3

HBA (Lipinski): 29

HBD (Lipinski): 16

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 11.74

CX Basic pKa:

CX LogP: -7.74

CX LogD: -7.74

Aromatic Rings: 1

Heavy Atoms: 65

QED Weighted: 0.05

Np Likeness Score: 0.58

References

1. Park S, Hyun S, Do SI, Yu J..  (2011)  Selective α-glucosidase substrates and inhibitors containing short aromatic peptidyl moieties.,  21  (8): [PMID:21397496] [10.1016/j.bmcl.2011.02.062]

Source

Source(1):

• Scientific Literature