ID: ALA470268

Max Phase: Preclinical

Molecular Formula: C11H21NO8

Molecular Weight: 295.29

Molecule Type: Small molecule

Representations

Canonical SMILES:  OC[C@H]1NC[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H]1O

Standard InChI:  InChI=1S/C11H21NO8/c13-2-4-7(15)5(1-12-4)19-11-10(18)9(17)8(16)6(3-14)20-11/h4-18H,1-3H2/t4-,5-,6-,7-,8-,9+,10-,11-/m1/s1

Standard InChI Key:  KCSBPSPWZAGWAF-SJXPRXMESA-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: 295.29

Molecular Weight (Monoisotopic): 295.1267

AlogP: -4.50

#Rotatable Bonds: 4

Polar Surface Area: 151.87

Molecular Species: BASE

HBA: 9

HBD: 7

#RO5 Violations: 1

HBA (Lipinski): 9

HBD (Lipinski): 7

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 12.19

CX Basic pKa: 9.28

CX LogP: -4.03

CX LogD: -5.89

Aromatic Rings: 0

Heavy Atoms: 20

QED Weighted: 0.27

Np Likeness Score: 2.29

References

1. Yasuda K, Kizu H, Yamashita T, Kameda Y, Kato A, Nash RJ, Fleet GW, Molyneux RJ, Asano N..  (2002)  New sugar-mimic alkaloids from the pods of Angylocalyx pynaertii.,  65  (2): [PMID:11858756] [10.1021/np010360f]

Source

Source(1):

• Scientific Literature