ID: ALA2287016

Max Phase: Preclinical

Molecular Formula: C18H29NO6

Molecular Weight: 355.43

Molecule Type: Small molecule

Representations

Canonical SMILES:  CCN1C(=O)/C2=C3\CO[C@@](OC)([C@@H](O)CCCCC[C@]21C(C)O)[C@H]3O

Standard InChI:  InChI=1S/C18H29NO6/c1-4-19-16(23)14-12-10-25-18(24-3,15(12)22)13(21)8-6-5-7-9-17(14,19)11(2)20/h11,13,15,20-22H,4-10H2,1-3H3/b14-12-/t11?,13-,15-,17-,18-/m0/s1

Standard InChI Key:  YGGLUCINPIRCRP-UEYRFKDSSA-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: 355.43

Molecular Weight (Monoisotopic): 355.1995

AlogP: 0.32

#Rotatable Bonds: 3

Polar Surface Area: 99.46

Molecular Species: NEUTRAL

HBA: 6

HBD: 3

#RO5 Violations: 0

HBA (Lipinski): 7

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 12.39

CX Basic pKa: 0.04

CX LogP: 0.10

CX LogD: 0.10

Aromatic Rings: 0

Heavy Atoms: 25

QED Weighted: 0.63

Np Likeness Score: 1.41

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