palmyrrolinone

ID: ALA1782853

Chembl Id: CHEMBL1782853

PubChem CID: 53355894

Max Phase: Preclinical

Molecular Formula: C12H15NO4

Molecular Weight: 237.25

Molecule Type: Small molecule

Names and Identifiers

Synonyms: Palmyrrolinone | PALMYRROLINONE|CHEBI:67608|CHEMBL1782853|Q27136078

Canonical SMILES:  COC(/C=C/CO)=C/C(=O)N1C(=O)C=C[C@@H]1C

Standard InChI:  InChI=1S/C12H15NO4/c1-9-5-6-11(15)13(9)12(16)8-10(17-2)4-3-7-14/h3-6,8-9,14H,7H2,1-2H3/b4-3+,10-8+/t9-/m0/s1

Standard InChI Key:  VHHVNQCXHWHJGF-VVQVOPMGSA-N

Alternative Forms

1. Parent:

   

   ALA1782853

   PALMYRROLINONE

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

Calculated Properties

Molecular Weight: 237.25

Molecular Weight (Monoisotopic): 237.1001

AlogP: 0.38

#Rotatable Bonds: 4

Polar Surface Area: 66.84

Molecular Species: NEUTRAL

HBA: 4

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 10.21

CX Basic pKa: ┄

CX LogP: -0.19

CX LogD: -0.19

Aromatic Rings: ┄

Heavy Atoms: 17

QED Weighted: 0.44

Np Likeness Score: 1.96

References

1. Pereira AR, Etzbach L, Engene N, Müller R, Gerwick WH..  (2011)  Molluscicidal metabolites from an assemblage of Palmyra Atoll cyanobacteria.,  74  (5): [PMID:21473610] [10.1021/np200106b]

Source

Source(1):

• Scientific Literature