ID: ALA2286514

Max Phase: Preclinical

Molecular Formula: C13H12ClNO3

Molecular Weight: 265.70

Molecule Type: Small molecule

Representations

Canonical SMILES:  C/C(O)=C1/C(=O)NC(Cc2ccccc2Cl)C1=O

Standard InChI:  InChI=1S/C13H12ClNO3/c1-7(16)11-12(17)10(15-13(11)18)6-8-4-2-3-5-9(8)14/h2-5,10,16H,6H2,1H3,(H,15,18)/b11-7-

Standard InChI Key:  PIZAXQOUIHTKTG-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: 265.70

Molecular Weight (Monoisotopic): 265.0506

AlogP: 1.78

#Rotatable Bonds: 2

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: 4.73

CX Basic pKa:

CX LogP: 1.88

CX LogD: -0.73

Aromatic Rings: 1

Heavy Atoms: 18

QED Weighted: 0.49

Np Likeness Score: 0.23

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