ID: ALA498968

Max Phase: Preclinical

Molecular Formula: C12H23NO5

Molecular Weight: 261.32

Molecule Type: Small molecule

Representations

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

Standard InChI:  InChI=1S/C12H23NO5/c1-6(15)4-10(16)7-2-3-8-11(17)12(18)9(5-14)13(7)8/h6-12,14-18H,2-5H2,1H3/t6?,7-,8+,9+,10?,11-,12+/m0/s1

Standard InChI Key:  BWAQHMTWORTVIR-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: 261.32

Molecular Weight (Monoisotopic): 261.1576

AlogP: -1.95

#Rotatable Bonds: 4

Polar Surface Area: 104.39

Molecular Species: BASE

HBA: 6

HBD: 5

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 5

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 13.19

CX Basic pKa: 9.01

CX LogP: -2.19

CX LogD: -3.80

Aromatic Rings: 0

Heavy Atoms: 18

QED Weighted: 0.40

Np Likeness Score: 2.46

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