ID: ALA2286515

Max Phase: Preclinical

Molecular Formula: C13H12N2O5

Molecular Weight: 276.25

Molecule Type: Small molecule

Representations

Canonical SMILES:  C/C(O)=C1/C(=O)NC(Cc2ccc([N+](=O)[O-])cc2)C1=O

Standard InChI:  InChI=1S/C13H12N2O5/c1-7(16)11-12(17)10(14-13(11)18)6-8-2-4-9(5-3-8)15(19)20/h2-5,10,16H,6H2,1H3,(H,14,18)/b11-7-

Standard InChI Key:  BWJKBKKFCSBSQC-XFFZJAGNSA-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: 276.25

Molecular Weight (Monoisotopic): 276.0746

AlogP: 1.04

#Rotatable Bonds: 3

Polar Surface Area: 109.54

Molecular Species: ACID

HBA: 5

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 7

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 4.68

CX Basic pKa:

CX LogP: 1.21

CX LogD: -1.45

Aromatic Rings: 1

Heavy Atoms: 20

QED Weighted: 0.28

Np Likeness Score: 0.26

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