ID: ALA425308

Max Phase: Preclinical

Molecular Formula: C12H23NO4

Molecular Weight: 245.32

Molecule Type: Small molecule

Representations

Canonical SMILES:  CC(O)CC[C@@H]1CC[C@@H]2[C@@H](O)[C@H](O)[C@@H](CO)N12

Standard InChI:  InChI=1S/C12H23NO4/c1-7(15)2-3-8-4-5-9-11(16)12(17)10(6-14)13(8)9/h7-12,14-17H,2-6H2,1H3/t7?,8-,9-,10-,11-,12-/m1/s1

Standard InChI Key:  CGZUVSCEWJVPBT-LVZGIILASA-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: 245.32

Molecular Weight (Monoisotopic): 245.1627

AlogP: -0.92

#Rotatable Bonds: 4

Polar Surface Area: 84.16

Molecular Species: BASE

HBA: 5

HBD: 4

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 13.21

CX Basic pKa: 9.43

CX LogP: -1.04

CX LogD: -3.07

Aromatic Rings: 0

Heavy Atoms: 17

QED Weighted: 0.51

Np Likeness Score: 2.29

References

1. Kato A, Kato N, Adachi I, Hollinshead J, Fleet GW, Kuriyama C, Ikeda K, Asano N, Nash RJ..  (2007)  Isolation of glycosidase-inhibiting hyacinthacines and related alkaloids from Scilla socialis.,  70  (6): [PMID:17536859] [10.1021/np0700826]

2. 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