ID: ALA369048

Max Phase: Preclinical

Molecular Formula: C11H21NO8

Molecular Weight: 295.29

Molecule Type: Small molecule

Representations

Canonical SMILES:  OCC1O[C@H](O)[C@H](O)[C@@H]([C@H](O)C2NCC(O)C2O)C1O

Standard InChI:  InChI=1S/C11H21NO8/c13-2-4-8(16)5(10(18)11(19)20-4)9(17)6-7(15)3(14)1-12-6/h3-19H,1-2H2/t3?,4?,5-,6?,7?,8?,9+,10-,11+/m1/s1

Standard InChI Key:  UBZKRZZOBAAKDP-HRPVPYPVSA-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: 295.29

Molecular Weight (Monoisotopic): 295.1267

AlogP: -4.91

#Rotatable Bonds: 3

Polar Surface Area: 162.87

Molecular Species: BASE

HBA: 9

HBD: 8

#RO5 Violations: 1

HBA (Lipinski): 9

HBD (Lipinski): 8

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 11.40

CX Basic pKa: 8.97

CX LogP: -4.62

CX LogD: -6.19

Aromatic Rings: 0

Heavy Atoms: 20

QED Weighted: 0.25

Np Likeness Score: 2.16

References

1. Kraehenbuehl K, Picasso S, Vogel P.  (1997)  Dihydroxypyrrolidines C-linked to galactose. Total synthesis of a specific inhibitor of -mannosidases,  7  (7): [10.1016/S0960-894X(97)00135-2]

Source

Source(1):

• Scientific Literature