(3-aminophenyl)(phenyl)methanone

ID: ALA5185745

Cas Number: 2835-78-1

PubChem CID: 17817

Product Number: A470803, Order Now?

Max Phase: Preclinical

Molecular Formula: C13H11NO

Molecular Weight: 197.24

Names and Identifiers

Canonical SMILES:  Nc1cccc(C(=O)c2ccccc2)c1

Standard InChI:  InChI=1S/C13H11NO/c14-12-8-4-7-11(9-12)13(15)10-5-2-1-3-6-10/h1-9H,14H2

Standard InChI Key:  FUADXEJBHCKVBN-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

 15 16  0  0  0  0  0  0  0  0999 V2000
   -2.1413    0.4117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4267    0.8240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7148    0.4121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7148   -0.4130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4249   -0.8247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1413   -0.4167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0002    0.8247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0002    1.6499    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7144    0.4121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4292    0.8245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1413    0.4126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1413   -0.4128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4310   -0.8247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7144   -0.4165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4249   -1.6499    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0
  3  2  1  0
  4  3  2  0
  5  4  1  0
  1  6  1  0
  6  5  2  0
  3  7  1  0
  7  8  2  0
  7  9  1  0
 10  9  2  0
 11 10  1  0
 12 11  2  0
 13 12  1  0
 14 13  2  0
  9 14  1  0
  5 15  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA5185745

   3-Aminobenzophenone

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 197.24

Molecular Weight (Monoisotopic): 197.0841

AlogP: 2.50

#Rotatable Bonds: 2

Polar Surface Area: 43.09

Molecular Species: NEUTRAL

HBA: 2

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 2

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 3.25

CX LogP: 2.60

CX LogD: 2.60

Aromatic Rings: 2

Heavy Atoms: 15

QED Weighted: 0.59

Np Likeness Score: -0.52

References

1. Shishodia S, Nuñez R, Strohmier BP, Bursch KL, Goetz CJ, Olp MD, Jensen DR, Fenske TG, Ordonez-Rubiano SC, Blau ME, Roach MK, Peterson FC, Volkman BF, Dykhuizen EC, Smith BC..  (2022)  Selective and Cell-Active PBRM1 Bromodomain Inhibitors Discovered through NMR Fragment Screening.,  65  (20.0): [PMID:36227159] [10.1021/acs.jmedchem.2c00864]

Source

Source(1):

• Scientific Literature