ID: ALA2285682

Max Phase: Preclinical

Molecular Formula: C12H19NO3

Molecular Weight: 225.29

Molecule Type: Small molecule

Representations

Canonical SMILES:  CCCCCCC1NC(=O)/C(=C(/C)O)C1=O

Standard InChI:  InChI=1S/C12H19NO3/c1-3-4-5-6-7-9-11(15)10(8(2)14)12(16)13-9/h9,14H,3-7H2,1-2H3,(H,13,16)/b10-8-

Standard InChI Key:  PWMIAFDNVADUDC-NTMALXAHSA-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: 225.29

Molecular Weight (Monoisotopic): 225.1365

AlogP: 1.86

#Rotatable Bonds: 5

Polar Surface Area: 66.40

Molecular Species: ACID

HBA: 3

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 4

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 5.35

CX Basic pKa:

CX LogP: 1.92

CX LogD: -0.12

Aromatic Rings: 0

Heavy Atoms: 16

QED Weighted: 0.32

Np Likeness Score: 1.11

References

1. Han BF, Shi QM, Wang XF, Liu JB, Qiang S, Yang CL.  (2012)  Synthesis and bioactivity of novel 3-(1-hydroxyethylidene)-5-substituted-pyrrolidine-2,4-dione derivatives,  23  (9): [10.1016/j.cclet.2012.07.002]

Source

Source(1):

• Scientific Literature