ID: ALA3414770

Max Phase: Preclinical

Molecular Formula: C12H14N2O4

Molecular Weight: 250.25

Molecule Type: Small molecule

Representations

Canonical SMILES:  NC(=O)c1cccc(NC(=O)CCCC(=O)O)c1

Standard InChI:  InChI=1S/C12H14N2O4/c13-12(18)8-3-1-4-9(7-8)14-10(15)5-2-6-11(16)17/h1,3-4,7H,2,5-6H2,(H2,13,18)(H,14,15)(H,16,17)

Standard InChI Key:  HPBCPSNBTRKOJM-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: 250.25

Molecular Weight (Monoisotopic): 250.0954

AlogP: 0.98

#Rotatable Bonds: 6

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: 3.92

CX Basic pKa:

CX LogP: 0.33

CX LogD: -2.87

Aromatic Rings: 1

Heavy Atoms: 18

QED Weighted: 0.70

Np Likeness Score: -1.13

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