ID: ALA3414771

Max Phase: Preclinical

Molecular Formula: C12H13N3O3

Molecular Weight: 247.25

Molecule Type: Small molecule

Representations

Canonical SMILES:  CNC(=O)/C=C\C(=O)Nc1cccc(C(N)=O)c1

Standard InChI:  InChI=1S/C12H13N3O3/c1-14-10(16)5-6-11(17)15-9-4-2-3-8(7-9)12(13)18/h2-7H,1H3,(H2,13,18)(H,14,16)(H,15,17)/b6-5-

Standard InChI Key:  FYQRBLGGKLIYRQ-WAYWQWQTSA-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: 247.25

Molecular Weight (Monoisotopic): 247.0957

AlogP: 0.03

#Rotatable Bonds: 4

Polar Surface Area: 101.29

Molecular Species: NEUTRAL

HBA: 3

HBD: 3

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 13.83

CX Basic pKa:

CX LogP: -0.34

CX LogD: -0.34

Aromatic Rings: 1

Heavy Atoms: 18

QED Weighted: 0.65

Np Likeness Score: -1.12

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