(S)-1-(3,4-dihydroquinolin-1(2H)-yl)-2-(3-(methylamino)-1-phenylpropylamino)ethanone

ID: ALA4535940

PubChem CID: 155547657

Max Phase: Preclinical

Molecular Formula: C21H27N3O

Molecular Weight: 337.47

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CNCC[C@H](NCC(=O)N1CCCc2ccccc21)c1ccccc1

Standard InChI:  InChI=1S/C21H27N3O/c1-22-14-13-19(17-8-3-2-4-9-17)23-16-21(25)24-15-7-11-18-10-5-6-12-20(18)24/h2-6,8-10,12,19,22-23H,7,11,13-16H2,1H3/t19-/m0/s1

Standard InChI Key:  LREBJYGJOASYGB-IBGZPJMESA-N

Molfile:  

 
     RDKit          2D

 25 27  0  0  0  0  0  0  0  0999 V2000
    3.5026  -11.7295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5015  -12.5491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2095  -12.9580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9192  -12.5486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9163  -11.7259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2077  -11.3207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2053  -10.5035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9118  -10.0928    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6207  -10.4993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3272  -10.0886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0361  -10.4950    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3247   -9.2714    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4467  -11.3084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4462  -10.4902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7369  -10.0793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7378  -11.7156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0364  -11.3081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3348  -11.7117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3335  -12.5227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0396  -12.9284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7383  -12.5224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4963  -10.0970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4939   -9.2798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7850   -8.8733    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0785   -9.2841    0.0000 C   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
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 10 12  2  0
 11 17  1  0
 11 15  1  0
 16 13  1  0
 13 14  1  0
 14 15  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 16  1  0
  7 22  1  6
 22 23  1  0
 23 24  1  0
 24 25  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4535940

   ---

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: 337.47

Molecular Weight (Monoisotopic): 337.2154

AlogP: 2.91

#Rotatable Bonds: 7

Polar Surface Area: 44.37

Molecular Species: BASE

HBA: 3

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 4

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 9.87

CX LogP: 2.55

CX LogD: 0.11

Aromatic Rings: 2

Heavy Atoms: 25

QED Weighted: 0.82

Np Likeness Score: -0.79

References

1. Vázquez-Villa H, Trabanco AA..  (2019)  Progress toward allosteric ligands of metabotropic glutamate 7 (mGlu7) receptor: 2008-present.,  10  (2): [PMID:30881607] [10.1039/C8MD00524A]

Source

Source(1):

• Scientific Literature