SID24784038

ID: ALA1328859

PubChem CID: 1297878

Max Phase: Preclinical

Molecular Formula: C18H17Cl2N3O3

Molecular Weight: 394.26

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=C(Nc1ccc(C(=O)N2CCOCC2)cc1)Nc1ccc(Cl)cc1Cl

Standard InChI:  InChI=1S/C18H17Cl2N3O3/c19-13-3-6-16(15(20)11-13)22-18(25)21-14-4-1-12(2-5-14)17(24)23-7-9-26-10-8-23/h1-6,11H,7-10H2,(H2,21,22,25)

Standard InChI Key:  VIXBROSTENDPPA-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 26 28  0  0  0  0  0  0  0  0999 V2000
    1.9856    5.0780    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.4146    2.6030    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -4.4446    3.0155    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7301    0.1280    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1578    3.0155    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7301    1.7780    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5567    4.2530    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8723    4.2530    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0157    3.0155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7301    2.6030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2712    3.8405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5867    3.8405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9856    4.2530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1578    3.8405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0157    3.8405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3012    2.6030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3012    4.2530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5867    3.0155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2712    3.0155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7001    3.8405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7001    3.0155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9856    2.6030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4446    1.3655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0157    1.3655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4446    0.5405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0157    0.5405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0
  2 21  1  0
  3 10  2  0
  4 25  1  0
  4 26  1  0
  5 14  2  0
  6 10  1  0
  6 23  1  0
  6 24  1  0
  7 11  1  0
  7 14  1  0
  8 12  1  0
  8 14  1  0
  9 10  1  0
  9 15  2  0
  9 16  1  0
 11 13  1  0
 11 19  2  0
 12 17  2  0
 12 18  1  0
 13 20  2  0
 15 17  1  0
 16 18  2  0
 19 22  1  0
 20 21  1  0
 21 22  2  0
 23 25  1  0
 24 26  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA1328859

   N-(2,4-dichlorophenyl)-N'-[4-(4-morpholinylcarbonyl)phenyl]urea

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: 394.26

Molecular Weight (Monoisotopic): 393.0647

AlogP: 4.11

#Rotatable Bonds: 3

Polar Surface Area: 70.67

Molecular Species: NEUTRAL

HBA: 3

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 10.78

CX Basic pKa: ┄

CX LogP: 3.41

CX LogD: 3.41

Aromatic Rings: 2

Heavy Atoms: 26

QED Weighted: 0.82

Np Likeness Score: -2.20

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays