ID: ALA3414757

Max Phase: Preclinical

Molecular Formula: C12H12N2O5

Molecular Weight: 264.24

Molecule Type: Small molecule

Representations

Canonical SMILES:  COc1cc(NC(=O)/C=C\C(=O)O)cc(C(N)=O)c1

Standard InChI:  InChI=1S/C12H12N2O5/c1-19-9-5-7(12(13)18)4-8(6-9)14-10(15)2-3-11(16)17/h2-6H,1H3,(H2,13,18)(H,14,15)(H,16,17)/b3-2-

Standard InChI Key:  ZUAZETGGBTXNJO-IHWYPQMZSA-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: 264.24

Molecular Weight (Monoisotopic): 264.0746

AlogP: 0.37

#Rotatable Bonds: 5

Polar Surface Area: 118.72

Molecular Species: ACID

HBA: 4

HBD: 3

#RO5 Violations: 0

HBA (Lipinski): 7

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 2.33

CX Basic pKa:

CX LogP: 0.09

CX LogD: -3.43

Aromatic Rings: 1

Heavy Atoms: 19

QED Weighted: 0.66

Np Likeness Score: -0.94

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