SID24384808

ID: ALA1598333

PubChem CID: 16008581

Max Phase: Preclinical

Molecular Formula: C25H30N4O4

Molecular Weight: 450.54

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCOC(=O)C1=C(CN2CCN(c3ccccc3OC)CC2)NC(=O)NC1c1ccccc1

Standard InChI:  InChI=1S/C25H30N4O4/c1-3-33-24(30)22-19(26-25(31)27-23(22)18-9-5-4-6-10-18)17-28-13-15-29(16-14-28)20-11-7-8-12-21(20)32-2/h4-12,23H,3,13-17H2,1-2H3,(H2,26,27,31)

Standard InChI Key:  POMBZGOAYUWIPI-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 33 36  0  0  0  0  0  0  0  0999 V2000
    7.2560   -5.7531    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8270   -5.7531    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5415   -2.0406    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5402   -4.1031    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2560   -3.2781    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8270   -3.2781    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3981   -4.1031    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9692   -3.2781    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.5415   -4.5156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2560   -4.1031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8270   -4.1031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9704   -4.5156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5415   -5.3406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5415   -2.8656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1126   -4.5156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2547   -2.8656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6849   -4.1031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9704   -5.3406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6836   -4.5156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3981   -3.2781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9692   -4.1031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6836   -2.8656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5402   -3.2781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2547   -2.0406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3994   -4.5156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6849   -5.7531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8257   -2.8656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3994   -5.3406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5402   -1.6281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2560   -6.5781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8257   -2.0406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8257   -4.5156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5415   -6.9906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0
  1 30  1  0
  2 13  2  0
  3 14  2  0
  4 23  1  0
  4 32  1  0
  5 10  1  0
  5 14  1  0
  6 11  1  0
  6 14  1  0
  7 15  1  0
  7 19  1  0
  7 20  1  0
  8 16  1  0
  8 21  1  0
  8 22  1  0
  9 10  1  0
  9 11  2  0
  9 13  1  0
 10 12  1  0
 11 15  1  0
 12 17  2  0
 12 18  1  0
 16 23  2  0
 16 24  1  0
 17 25  1  0
 18 26  2  0
 19 21  1  0
 20 22  1  0
 23 27  1  0
 24 29  2  0
 25 28  2  0
 26 28  1  0
 27 31  2  0
 29 31  1  0
 30 33  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA1598333

   Ethyl 6-{[4-(2-methoxyphenyl)piperazin-1-yl]methyl}-2-oxo-4-phenyl-1,2,3,4-tetrahydropyrimidine-5-carboxylate

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: 450.54

Molecular Weight (Monoisotopic): 450.2267

AlogP: 2.69

#Rotatable Bonds: 7

Polar Surface Area: 83.14

Molecular Species: NEUTRAL

HBA: 6

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 8

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 12.49

CX Basic pKa: 5.67

CX LogP: 2.48

CX LogD: 2.47

Aromatic Rings: 2

Heavy Atoms: 33

QED Weighted: 0.63

Np Likeness Score: -1.27

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays