ID: ALA3414774

Max Phase: Preclinical

Molecular Formula: C15H19N3O3

Molecular Weight: 289.34

Molecule Type: Small molecule

Representations

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

Standard InChI:  InChI=1S/C15H19N3O3/c1-3-18(4-2)14(20)9-8-13(19)17-12-7-5-6-11(10-12)15(16)21/h5-10H,3-4H2,1-2H3,(H2,16,21)(H,17,19)/b9-8-

Standard InChI Key:  GXRXZUZPHAEMRS-HJWRWDBZSA-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: 289.34

Molecular Weight (Monoisotopic): 289.1426

AlogP: 1.15

#Rotatable Bonds: 6

Polar Surface Area: 92.50

Molecular Species: NEUTRAL

HBA: 3

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 13.85

CX Basic pKa:

CX LogP: 0.60

CX LogD: 0.60

Aromatic Rings: 1

Heavy Atoms: 21

QED Weighted: 0.77

Np Likeness Score: -1.43

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