ID: ALA469435

Max Phase: Preclinical

Molecular Formula: C18H37NO8

Molecular Weight: 395.49

Molecule Type: Small molecule

Representations

Canonical SMILES:  OCC(O)CCCCC(O)CC(O)CCC[C@@H](O)[C@H]1N[C@H](CO)[C@@H](O)[C@@H]1O

Standard InChI:  InChI=1S/C18H37NO8/c20-9-13(24)5-2-1-4-11(22)8-12(23)6-3-7-15(25)16-18(27)17(26)14(10-21)19-16/h11-27H,1-10H2/t11?,12?,13?,14-,15-,16-,17-,18-/m1/s1

Standard InChI Key:  ABLRAGJKLQYRRX-LXHJOMHSSA-N

Molecule Features

Natural Product: Yes

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: 395.49

Molecular Weight (Monoisotopic): 395.2519

AlogP: -2.40

#Rotatable Bonds: 14

Polar Surface Area: 173.87

Molecular Species: BASE

HBA: 9

HBD: 9

#RO5 Violations: 1

HBA (Lipinski): 9

HBD (Lipinski): 9

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 13.12

CX Basic pKa: 9.08

CX LogP: -2.86

CX LogD: -4.53

Aromatic Rings: 0

Heavy Atoms: 27

QED Weighted: 0.15

Np Likeness Score: 2.11

References

1. Asano N, Ikeda K, Kasahara M, Arai Y, Kizu H..  (2004)  Glycosidase-inhibiting pyrrolidines and pyrrolizidines with a long side chain in Scilla peruviana.,  67  (5): [PMID:15165148] [10.1021/np0499721]

Source

Source(1):

• Scientific Literature