7-chloro-1-ethyl-6-methoxy-3,4-dihydroisoquinoline

ID: ALA1087810

PubChem CID: 46881361

Max Phase: Preclinical

Molecular Formula: C12H14ClNO

Molecular Weight: 223.70

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCC1=NCCc2cc(OC)c(Cl)cc21

Standard InChI:  InChI=1S/C12H14ClNO/c1-3-11-9-7-10(13)12(15-2)6-8(9)4-5-14-11/h6-7H,3-5H2,1-2H3

Standard InChI Key:  PMRDGUOYVKCWKU-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 15 16  0  0  0  0  0  0  0  0999 V2000
   -1.3098  -13.1083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3109  -13.9357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5961  -14.3485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5979  -12.6955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1175  -13.1047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1163  -13.9331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8293  -14.3461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5479  -13.9352    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5491  -13.1067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8316  -12.6891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8255  -15.1680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5366  -15.5797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0259  -12.6918    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7403  -13.1044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0257  -14.3476    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  5  4  2  0
  4  1  1  0
  5 10  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
  5  6  1  0
 12 11  1  0
  7 11  1  0
  2  3  1  0
  3  6  2  0
 13 14  1  0
  1 13  1  0
  1  2  2  0
  2 15  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA1087810

   7-Chloro-1-ethyl-6-methoxy-3,4-dihydroisoquinoline

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: 223.70

Molecular Weight (Monoisotopic): 223.0764

AlogP: 3.10

#Rotatable Bonds: 2

Polar Surface Area: 21.59

Molecular Species: NEUTRAL

HBA: 2

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 2

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 5.84

CX LogP: 2.95

CX LogD: 2.94

Aromatic Rings: 1

Heavy Atoms: 15

QED Weighted: 0.76

Np Likeness Score: 0.00

References

1. Christopher JA, Atkinson FL, Bax BD, Brown MJ, Champigny AC, Chuang TT, Jones EJ, Mosley JE, Musgrave JR..  (2009)  1-Aryl-3,4-dihydroisoquinoline inhibitors of JNK3.,  19  (8): [PMID:19303774] [10.1016/j.bmcl.2009.02.098]

Source

Source(1):

• Scientific Literature