SID4260574

ID: ALA1604526

PubChem CID: 971523

Max Phase: Preclinical

Molecular Formula: C16H20N4O3

Molecular Weight: 316.36

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cn1nc(C(=O)NCCN2CCOCC2)c2ccccc2c1=O

Standard InChI:  InChI=1S/C16H20N4O3/c1-19-16(22)13-5-3-2-4-12(13)14(18-19)15(21)17-6-7-20-8-10-23-11-9-20/h2-5H,6-11H2,1H3,(H,17,21)

Standard InChI Key:  JVTQBOKRHXHJBV-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 23 25  0  0  0  0  0  0  0  0999 V2000
   -3.9413   -3.2049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0834   -0.7299    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2034   -0.7299    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5124   -3.2049    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7979   -2.7924    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3690   -1.9674    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7744   -1.5549    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5124   -1.5549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2269   -1.9674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7979   -1.9674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2269   -2.7924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0834   -1.5549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5124   -0.7299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9413   -1.5549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2269   -0.3174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9413   -0.7299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5124   -4.0299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3455   -1.5549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0600   -1.9674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4889   -1.9674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7744   -0.7299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2034   -1.5549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4889   -0.3174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  2  0
  2 12  2  0
  3 22  1  0
  3 23  1  0
  4  5  1  0
  4 11  1  0
  4 17  1  0
  5 10  2  0
  6 12  1  0
  6 18  1  0
  7 19  1  0
  7 20  1  0
  7 21  1  0
  8  9  1  0
  8 10  1  0
  8 13  2  0
  9 11  1  0
  9 14  2  0
 10 12  1  0
 13 15  1  0
 14 16  1  0
 15 16  2  0
 18 19  1  0
 20 22  1  0
 21 23  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA1604526

   3-methyl-N-[2-(4-morpholinyl)ethyl]-4-oxo-3,4-dihydro-1-phthalazinecarboxamide

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

Calculated Properties

Molecular Weight: 316.36

Molecular Weight (Monoisotopic): 316.1535

AlogP: 0.00

#Rotatable Bonds: 4

Polar Surface Area: 76.46

Molecular Species: NEUTRAL

HBA: 6

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 6.01

CX LogP: 0.24

CX LogD: 0.22

Aromatic Rings: 2

Heavy Atoms: 23

QED Weighted: 0.86

Np Likeness Score: -2.13

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays