US9452980, 14

ID: ALA3907384

PubChem CID: 67242797

Max Phase: Preclinical

Molecular Formula: C18H21N3O

Molecular Weight: 295.39

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CN(C(=O)Nc1ccc(C2CCNC2)cc1)c1ccccc1

Standard InChI:  InChI=1S/C18H21N3O/c1-21(17-5-3-2-4-6-17)18(22)20-16-9-7-14(8-10-16)15-11-12-19-13-15/h2-10,15,19H,11-13H2,1H3,(H,20,22)

Standard InChI Key:  KPVBXXJDPJNOTR-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 22 24  0  0  0  0  0  0  0  0999 V2000
    4.9336   -3.1588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8933   -3.7570    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5951   -3.0039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5548   -3.6021    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5973   -1.5031    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5987    1.5004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7390    2.9810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2067    3.2905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9546    1.9903    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9492    0.8772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8912   -5.2578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1876   -6.0124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1824   -7.5124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8808   -8.2579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5844   -7.5034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5895   -6.0034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11  6  1  0
  9 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 12  1  0
  2 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 17  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA3907384

   1-Methyl-1-phenyl-3-(4-pyrrolidin-3-ylphenyl)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: 295.39

Molecular Weight (Monoisotopic): 295.1685

AlogP: 3.43

#Rotatable Bonds: 3

Polar Surface Area: 44.37

Molecular Species: BASE

HBA: 2

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 4

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 11.95

CX Basic pKa: 10.90

CX LogP: 2.39

CX LogD: -0.35

Aromatic Rings: 2

Heavy Atoms: 22

QED Weighted: 0.91

Np Likeness Score: -1.11

References

1.  (2016)  Substituted benzamides, 

Source

Source(1):

• BindingDB Database