1,3-diphenylpropan-2-one

ID: ALA4083314

Cas Number: 102-04-5

PubChem CID: 7593

Product Number: D106383, Order Now?

Max Phase: Preclinical

Molecular Formula: C15H14O

Molecular Weight: 210.28

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=C(Cc1ccccc1)Cc1ccccc1

Standard InChI:  InChI=1S/C15H14O/c16-15(11-13-7-3-1-4-8-13)12-14-9-5-2-6-10-14/h1-10H,11-12H2

Standard InChI Key:  YFKBXYGUSOXJGS-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 16 17  0  0  0  0  0  0  0  0999 V2000
   10.0854  -11.3384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6729  -12.0543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8436  -12.0543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0854  -12.7701    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4311  -11.3384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6062  -11.3384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1937  -10.6268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6062   -9.9109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4311   -9.9109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8436  -10.6268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9103  -11.3384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3228  -10.6268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1478  -10.6268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5603  -11.3384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1478  -12.0543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3228  -12.0543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
  5 10  2  0
  3  5  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 11 16  2  0
  1 11  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4083314

   1,3-Diphenyl-2-propanone

Molecule Features

Natural Product: Yes

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: 210.28

Molecular Weight (Monoisotopic): 210.1045

AlogP: 3.04

#Rotatable Bonds: 4

Polar Surface Area: 17.07

Molecular Species: NEUTRAL

HBA: 1

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 1

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 3.77

CX LogD: 3.77

Aromatic Rings: 2

Heavy Atoms: 16

QED Weighted: 0.76

Np Likeness Score: -0.12

References

1. Ng HL, Ma X, Chew EH, Chui WK..  (2017)  Design, Synthesis, and Biological Evaluation of Coupled Bioactive Scaffolds as Potential Anticancer Agents for Dual Targeting of Dihydrofolate Reductase and Thioredoxin Reductase.,  60  (5): [PMID:28177228] [10.1021/acs.jmedchem.6b01253]

Source

Source(1):

• Scientific Literature