6-benzyl-3,4-dihydroisoquinolin-1(2H)-one

ID: ALA4515501

PubChem CID: 132002433

Max Phase: Preclinical

Molecular Formula: C16H15NO

Molecular Weight: 237.30

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  O=C1NCCc2cc(Cc3ccccc3)ccc21

Standard InChI:  InChI=1S/C16H15NO/c18-16-15-7-6-13(11-14(15)8-9-17-16)10-12-4-2-1-3-5-12/h1-7,11H,8-10H2,(H,17,18)

Standard InChI Key:  XTAWOAMMJSXZCT-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

 18 20  0  0  0  0  0  0  0  0999 V2000
    4.7325  -12.7737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7314  -13.5933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4394  -14.0022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4376  -12.3649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1462  -12.7701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1451  -13.5908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8513  -13.9998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5632  -13.5928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5643  -12.7721    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.8536  -12.3585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8536  -11.5414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0233  -14.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3160  -13.5922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3211  -12.7751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6146  -12.3660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9056  -12.7741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9076  -13.5955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6147  -14.0009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  6  2  0
  5  4  2  0
  4  1  1  0
  5  6  1  0
  5 10  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
  2 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 13  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4515501

   ---

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: 237.30

Molecular Weight (Monoisotopic): 237.1154

AlogP: 2.56

#Rotatable Bonds: 2

Polar Surface Area: 29.10

Molecular Species: NEUTRAL

HBA: 1

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 2

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 3.18

CX LogD: 3.18

Aromatic Rings: 2

Heavy Atoms: 18

QED Weighted: 0.85

Np Likeness Score: 0.29

References

1. Morgan RK, Kirby IT, Vermehren-Schmaedick A, Rodriguez K, Cohen MS..  (2019)  Rational Design of Cell-Active Inhibitors of PARP10.,  10  (1): [PMID:30655950] [10.1021/acsmedchemlett.8b00429]

Source

Source(1):

• Scientific Literature