ID: ALA469437

Max Phase: Preclinical

Molecular Formula: C12H23NO6

Molecular Weight: 277.32

Molecule Type: Small molecule

Representations

Canonical SMILES:  OCC(O)CC(O)[C@@H]1CC[C@@H]2[C@H](O)[C@H](O)[C@@H](CO)N21

Standard InChI:  InChI=1S/C12H23NO6/c14-4-6(16)3-10(17)7-1-2-8-11(18)12(19)9(5-15)13(7)8/h6-12,14-19H,1-5H2/t6?,7-,8+,9+,10?,11-,12+/m0/s1

Standard InChI Key:  HFTWYUZUQUCVPO-NTMPOCDESA-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: 277.32

Molecular Weight (Monoisotopic): 277.1525

AlogP: -2.98

#Rotatable Bonds: 5

Polar Surface Area: 124.62

Molecular Species: BASE

HBA: 7

HBD: 6

#RO5 Violations: 1

HBA (Lipinski): 7

HBD (Lipinski): 6

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 13.15

CX Basic pKa: 8.77

CX LogP: -3.24

CX LogD: -4.62

Aromatic Rings: 0

Heavy Atoms: 19

QED Weighted: 0.32

Np Likeness Score: 2.44

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