3-((3-chlorobenzyl)amino)benzamide

ID: ALA5086390

PubChem CID: 28650673

Max Phase: Preclinical

Molecular Formula: C14H13ClN2O

Molecular Weight: 260.72

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  NC(=O)c1cccc(NCc2cccc(Cl)c2)c1

Standard InChI:  InChI=1S/C14H13ClN2O/c15-12-5-1-3-10(7-12)9-17-13-6-2-4-11(8-13)14(16)18/h1-8,17H,9H2,(H2,16,18)

Standard InChI Key:  CDFDHWIYYLJAQR-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

 18 19  0  0  0  0  0  0  0  0999 V2000
    5.5901   -7.8748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5890   -8.7023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3038   -9.1151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0203   -8.7018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0174   -7.8712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3020   -7.4621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2996   -6.6371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0128   -6.2225    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5839   -6.2268    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7353   -9.1132    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4492   -8.6995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1642   -9.1109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1609   -9.9343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8752  -10.3456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5900   -9.9319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5860   -9.1027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8712   -8.6951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2984   -8.6865    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  6  7  1  0
  7  8  1  0
  7  9  2  0
  4 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 12  1  0
 16 18  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA5086390

   3-[(3-Chlorophenyl)methylamino]benzamide

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 260.72

Molecular Weight (Monoisotopic): 260.0716

AlogP: 3.05

#Rotatable Bonds: 4

Polar Surface Area: 55.12

Molecular Species: NEUTRAL

HBA: 2

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 3

HBD (Lipinski): 3

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 3.14

CX LogP: 2.63

CX LogD: 2.63

Aromatic Rings: 2

Heavy Atoms: 18

QED Weighted: 0.89

Np Likeness Score: -1.75

References

1. Huecas S, Araújo-Bazán L, Ruiz FM, Ruiz-Ávila LB, Martínez RF, Escobar-Peña A, Artola M, Vázquez-Villa H, Martín-Fontecha M, Fernández-Tornero C, López-Rodríguez ML, Andreu JM..  (2021)  Targeting the FtsZ Allosteric Binding Site with a Novel Fluorescence Polarization Screen, Cytological and Structural Approaches for Antibacterial Discovery.,  64  (9.0): [PMID:33908781] [10.1021/acs.jmedchem.0c02207]

Source

Source(1):

• Scientific Literature