1-(4-aminophenyl)-3-(3-chlorophenyl)prop-2-en-1-one

ID: ALA2282147

Cas Number: 952578-23-3

PubChem CID: 22786803

Max Phase: Preclinical

Molecular Formula: C15H12ClNO

Molecular Weight: 257.72

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Nc1ccc(C(=O)/C=C/c2cccc(Cl)c2)cc1

Standard InChI:  InChI=1S/C15H12ClNO/c16-13-3-1-2-11(10-13)4-9-15(18)12-5-7-14(17)8-6-12/h1-10H,17H2/b9-4+

Standard InChI Key:  BKCSZXHDUUMKNU-RUDMXATFSA-N

Molfile:  

     RDKit          2D

 18 19  0  0  0  0  0  0  0  0999 V2000
    8.8556   -5.1838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8545   -6.0033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5625   -6.4123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2722   -6.0028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2693   -5.1802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5607   -4.7749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9755   -4.7689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6848   -5.1748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9724   -3.9517    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.3909   -4.7636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1002   -5.1695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1001   -5.9856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8086   -6.3914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5157   -5.9801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5100   -5.1587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8010   -4.7565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1464   -6.4113    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.2147   -4.7449    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
  5  7  1  0
  7  8  1  0
  7  9  2  0
  8 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 11  1  0
  2 17  1  0
 15 18  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA2282147

   (2E)-1-(4-aminophenyl)-3-(3-chlorophenyl)prop-2-en-1-one

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: 257.72

Molecular Weight (Monoisotopic): 257.0607

AlogP: 3.82

#Rotatable Bonds: 3

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: 3.09

CX LogP: 3.67

CX LogD: 3.67

Aromatic Rings: 2

Heavy Atoms: 18

QED Weighted: 0.52

Np Likeness Score: -0.54

References

1. Kalsoom S, Rashid U, Shaukat A, Abdalla OM, Hussain K, Khan W, Nazir S, Mesaik MA, Zaheer-ul-Haq, Ansari FL.  (2013)  In vitro and in silico exploration of IL-2 inhibition by small drug-like molecules,  22  (12): [10.1007/s00044-013-0564-x]

Source

Source(1):

• Scientific Literature