ID: ALA3414769

Max Phase: Preclinical

Molecular Formula: C13H12N2O3

Molecular Weight: 244.25

Molecule Type: Small molecule

Representations

Canonical SMILES:  CC1=C(C)C(=O)N(c2cccc(C(N)=O)c2)C1=O

Standard InChI:  InChI=1S/C13H12N2O3/c1-7-8(2)13(18)15(12(7)17)10-5-3-4-9(6-10)11(14)16/h3-6H,1-2H3,(H2,14,16)

Standard InChI Key:  DWVKVUXOQWIDLK-UHFFFAOYSA-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: 244.25

Molecular Weight (Monoisotopic): 244.0848

AlogP: 1.00

#Rotatable Bonds: 2

Polar Surface Area: 80.47

Molecular Species: NEUTRAL

HBA: 3

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 0.64

CX LogP: 0.89

CX LogD: 0.89

Aromatic Rings: 1

Heavy Atoms: 18

QED Weighted: 0.79

Np Likeness Score: -1.05

References

1. Ekblad T, Lindgren AE, Andersson CD, Caraballo R, Thorsell AG, Karlberg T, Spjut S, Linusson A, Schüler H, Elofsson M..  (2015)  Towards small molecule inhibitors of mono-ADP-ribosyltransferases.,  95  [PMID:25847771] [10.1016/j.ejmech.2015.03.067]

Source

Source(1):

• Scientific Literature