ID: ALA3414776

Max Phase: Preclinical

Molecular Formula: C12H14N2O3

Molecular Weight: 234.25

Molecule Type: Small molecule

Representations

Canonical SMILES:  CC(=O)CCC(=O)Nc1cccc(C(N)=O)c1

Standard InChI:  InChI=1S/C12H14N2O3/c1-8(15)5-6-11(16)14-10-4-2-3-9(7-10)12(13)17/h2-4,7H,5-6H2,1H3,(H2,13,17)(H,14,16)

Standard InChI Key:  LIBUWWGWCQPXRH-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: 234.25

Molecular Weight (Monoisotopic): 234.1004

AlogP: 1.09

#Rotatable Bonds: 5

Polar Surface Area: 89.26

Molecular Species: NEUTRAL

HBA: 3

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 13.67

CX Basic pKa:

CX LogP: 0.22

CX LogD: 0.22

Aromatic Rings: 1

Heavy Atoms: 17

QED Weighted: 0.80

Np Likeness Score: -1.27

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