ID: ALA3414765

Max Phase: Preclinical

Molecular Formula: C12H14N2O5

Molecular Weight: 266.25

Molecule Type: Small molecule

Representations

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

Standard InChI:  InChI=1S/C12H14N2O5/c1-19-9(6-10(15)16)12(18)14-8-4-2-3-7(5-8)11(13)17/h2-5,9H,6H2,1H3,(H2,13,17)(H,14,18)(H,15,16)

Standard InChI Key:  SAHIBECKQDNWLQ-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: 266.25

Molecular Weight (Monoisotopic): 266.0903

AlogP: 0.21

#Rotatable Bonds: 6

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: 3.70

CX Basic pKa:

CX LogP: -0.19

CX LogD: -3.49

Aromatic Rings: 1

Heavy Atoms: 19

QED Weighted: 0.68

Np Likeness Score: -0.81

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