ID: ALA1236649

Max Phase: Preclinical

Molecular Formula: C14H25NO8

Molecular Weight: 335.35

Molecule Type: Small molecule

Representations

Canonical SMILES:  OCC1=C[C@H](N[C@H]2C[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O

Standard InChI:  InChI=1S/C14H25NO8/c16-3-5-1-7(11(20)13(22)9(5)18)15-8-2-6(4-17)10(19)14(23)12(8)21/h1,6-23H,2-4H2/t6-,7+,8+,9-,10-,11+,12+,13+,14+/m1/s1

Standard InChI Key:  YCJYNBLLJHFIIW-MBABXGOBSA-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: 335.35

Molecular Weight (Monoisotopic): 335.1580

AlogP: -4.58

#Rotatable Bonds: 4

Polar Surface Area: 173.87

Molecular Species: NEUTRAL

HBA: 9

HBD: 9

#RO5 Violations: 1

HBA (Lipinski): 9

HBD (Lipinski): 9

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 12.59

CX Basic pKa: 7.11

CX LogP: -5.16

CX LogD: -5.34

Aromatic Rings: 0

Heavy Atoms: 23

QED Weighted: 0.23

Np Likeness Score: 2.20

References

1. KONO Y, TAKEDA S, KAMEDA Y.  (1994)  Lethal Activity of a Trehalase Inhibitor, Validoxylamine A, against Mamestra brassicae and Spodoptera litura,  19  (1): [10.1584/jpestics.19.39]

Source

Source(1):

• Scientific Literature