NA

ID: ALA4755560

PubChem CID: 101872714

Max Phase: Preclinical

Molecular Formula: C15H13N

Molecular Weight: 207.28

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  c1ccc2c(c1)C[C@H]1N[C@@H]2c2ccccc21

Standard InChI:  InChI=1S/C15H13N/c1-2-6-11-10(5-1)9-14-12-7-3-4-8-13(12)15(11)16-14/h1-8,14-16H,9H2/t14-,15+/m1/s1

Standard InChI Key:  SAWOLAINNGNEPL-CABCVRRESA-N

Molfile:  

 
     RDKit          2D

 18 21  0  0  0  0  0  0  0  0999 V2000
   19.2213  -22.0281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2201  -22.8485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9302  -23.2599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9283  -21.6210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6383  -22.8476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6390  -22.0244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.2854  -21.5054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.2868  -23.3639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.0911  -21.6845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.4493  -22.4310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.0943  -23.1749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.5664  -23.8532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.3893  -23.7888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.7420  -23.0360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.2678  -22.3609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.0354  -24.1448    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.2823  -22.5452    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.6334  -21.0722    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  5  2  0
  6  4  2  0
  4  1  1  0
  5  6  1  0
  6  7  1  0
  5  8  1  0
  7  9  1  0
  8 11  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 10  1  0
  8 16  1  1
  8 17  1  0
  9 17  1  0
  9 18  1  1
M  END

Alternative Forms

1. Parent:

   

   ALA4755560

   (1S,9R)-16-azatetracyclo[7.6.1.02,7.010,15]hexadeca-2,4,6,10,12,14-hexaene

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: 207.28

Molecular Weight (Monoisotopic): 207.1048

AlogP: 2.98

#Rotatable Bonds: ┄

Polar Surface Area: 12.03

Molecular Species: NEUTRAL

HBA: 1

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 1

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 7.93

CX LogP: 3.17

CX LogD: 2.52

Aromatic Rings: 2

Heavy Atoms: 16

QED Weighted: 0.70

Np Likeness Score: 0.60

References

1. Espadinha M,Viejo L,Lopes RMRM,Herrera-Arozamena C,Molins E,Dos Santos DJVA,Gonçalves L,Rodríguez-Franco MI,Ríos CL,Santos MMM.  (2020)  Identification of tetracyclic lactams as NMDA receptor antagonists with potential application in neurological disorders.,  194  [PMID:32248004] [10.1016/j.ejmech.2020.112242]

Source

Source(1):

• Scientific Literature