ID: ALA2179988

Max Phase: Preclinical

Molecular Formula: C11H10N2O4

Molecular Weight: 234.21

Molecule Type: Small molecule

Representations

Canonical SMILES:  NC(=O)c1cccc(NC(=O)/C=C/C(=O)O)c1

Standard InChI:  InChI=1S/C11H10N2O4/c12-11(17)7-2-1-3-8(6-7)13-9(14)4-5-10(15)16/h1-6H,(H2,12,17)(H,13,14)(H,15,16)/b5-4+

Standard InChI Key:  GNFSYBNDPOBXLJ-SNAWJCMRSA-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: 234.21

Molecular Weight (Monoisotopic): 234.0641

AlogP: 0.36

#Rotatable Bonds: 4

Polar Surface Area: 109.49

Molecular Species: ACID

HBA: 3

HBD: 3

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 2.89

CX Basic pKa:

CX LogP: 0.24

CX LogD: -3.24

Aromatic Rings: 1

Heavy Atoms: 17

QED Weighted: 0.65

Np Likeness Score: -0.99

References

1. Andersson CD, Karlberg T, Ekblad T, Lindgren AE, Thorsell AG, Spjut S, Uciechowska U, Niemiec MS, Wittung-Stafshede P, Weigelt J, Elofsson M, Schüler H, Linusson A..  (2012)  Discovery of ligands for ADP-ribosyltransferases via docking-based virtual screening.,  55  (17): [PMID:22823910] [10.1021/jm300746d]

2. 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