US9452980, 41

ID: ALA3903844

PubChem CID: 67240185

Max Phase: Preclinical

Molecular Formula: C18H20N2O

Molecular Weight: 280.37

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CC1(c2ccc(NC(=O)c3ccccc3)cc2)CCNC1

Standard InChI:  InChI=1S/C18H20N2O/c1-18(11-12-19-13-18)15-7-9-16(10-8-15)20-17(21)14-5-3-2-4-6-14/h2-10,19H,11-13H2,1H3,(H,20,21)

Standard InChI Key:  ORZAKNIXVRBZPG-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 21 23  0  0  0  0  0  0  0  0999 V2000
    2.5966   -2.7008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5991   -1.5008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7025   -0.0408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1701    0.2694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9186   -1.0304    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9137   -2.1441    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
   -1.2990    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6003    1.4977    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8990    0.7455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8969   -0.4545    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2003    1.4932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4994    0.7432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7985    1.4932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7985    2.9932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4995    3.7432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2004    2.9933    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  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  2  1  0
  2  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 14  1  0
 10 20  1  0
 20 21  2  0
 21  7  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA3903844

   (RS)-N-[4-(3-methyl-pyrrolidin-3-yl)-phenyl]-benzamide

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: 280.37

Molecular Weight (Monoisotopic): 280.1576

AlogP: 3.19

#Rotatable Bonds: 3

Polar Surface Area: 41.13

Molecular Species: BASE

HBA: 2

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 3

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 10.83

CX LogP: 3.18

CX LogD: 0.16

Aromatic Rings: 2

Heavy Atoms: 21

QED Weighted: 0.91

Np Likeness Score: -0.42

References

1.  (2016)  Substituted benzamides, 

Source

Source(1):

• BindingDB Database