ID: ALA2287017

Max Phase: Preclinical

Molecular Formula: C18H27NO6

Molecular Weight: 353.42

Molecule Type: Small molecule

Representations

Canonical SMILES:  CO[C@]12OC/C(=C3\C(=O)N(C)CC[C@]3(C)C(=O)CCCC[C@@H]1O)[C@@H]2O

Standard InChI:  InChI=1S/C18H27NO6/c1-17-8-9-19(2)16(23)14(17)11-10-25-18(24-3,15(11)22)13(21)7-5-4-6-12(17)20/h13,15,21-22H,4-10H2,1-3H3/b14-11-/t13-,15-,17+,18-/m0/s1

Standard InChI Key:  LVABTOBIKISQNT-WLGYKMANSA-N

Molecule Features

Natural Product: No

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: 353.42

Molecular Weight (Monoisotopic): 353.1838

AlogP: 0.39

#Rotatable Bonds: 1

Polar Surface Area: 96.30

Molecular Species: NEUTRAL

HBA: 6

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 7

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 12.40

CX Basic pKa: 0.17

CX LogP: 0.25

CX LogD: 0.25

Aromatic Rings: 0

Heavy Atoms: 25

QED Weighted: 0.71

Np Likeness Score: 1.54

References

1. Evidente A, Cimmino A, Andolfi A, Vurro M, Zonno MC, Cantrell CL, Motta A.  (2008)  Phyllostictines AD, oxazatricycloalkenones produced by Phyllosticta cirsii, a potential mycoherbicide for Cirsium arvense biocontrol,  64  (8): [10.1016/j.tet.2007.12.010]

Source

Source(1):

• Scientific Literature