N-phenethyl-2,3-dihydro-1H-inden-2-amine

ID: ALA4759856

PubChem CID: 21648335

Max Phase: Preclinical

Molecular Formula: C17H19N

Molecular Weight: 237.35

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  c1ccc(CCNC2Cc3ccccc3C2)cc1

Standard InChI:  InChI=1S/C17H19N/c1-2-6-14(7-3-1)10-11-18-17-12-15-8-4-5-9-16(15)13-17/h1-9,17-18H,10-13H2

Standard InChI Key:  JFGIPEJWTFQWTG-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

 18 20  0  0  0  0  0  0  0  0999 V2000
    5.5662   -4.7834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5651   -5.6030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2731   -6.0119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2713   -4.3746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9805   -4.7789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9788   -5.6005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7596   -5.8560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2440   -5.1922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7623   -4.5267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0611   -5.1939    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.4711   -4.4870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2883   -4.4886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6983   -3.7817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5154   -3.7866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9254   -3.0806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5181   -2.3711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6967   -2.3721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2905   -3.0787    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
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9  5  1  0
  8 10  1  0
 10 11  1  0
 11 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:

   

   ALA4759856

   N-(2-phenylethyl)-2,3-dihydro-1H-inden-2-amine

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: 237.35

Molecular Weight (Monoisotopic): 237.1517

AlogP: 2.99

#Rotatable Bonds: 4

Polar Surface Area: 12.03

Molecular Species: BASE

HBA: 1

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 1

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 10.27

CX LogP: 3.93

CX LogD: 1.22

Aromatic Rings: 2

Heavy Atoms: 18

QED Weighted: 0.86

Np Likeness Score: -0.37

References

1. Temme L,Bechthold E,Schreiber JA,Gawaskar S,Schepmann D,Robaa D,Sippl W,Seebohm G,Wünsch B.  (2020)  Negative allosteric modulators of the GluN2B NMDA receptor with phenylethylamine structure embedded in ring-expanded and ring-contracted scaffolds.,  190  [PMID:32070917] [10.1016/j.ejmech.2020.112138]

Source

Source(1):

• Scientific Literature