N-Methyl-N-[2-(1-phenethyl-1H-1,2,3-triazol-4-yl)ethyl]-N-propargylamine

ID: ALA4539821

PubChem CID: 155549681

Max Phase: Preclinical

Molecular Formula: C16H20N4

Molecular Weight: 268.36

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  C#CCN(C)CCc1cn(CCc2ccccc2)nn1

Standard InChI:  InChI=1S/C16H20N4/c1-3-11-19(2)12-10-16-14-20(18-17-16)13-9-15-7-5-4-6-8-15/h1,4-8,14H,9-13H2,2H3

Standard InChI Key:  NYZAURMOAIGOLH-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

 20 21  0  0  0  0  0  0  0  0999 V2000
   11.4902  -12.7449    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.3074  -12.7449    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.5617  -11.9682    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.8988  -11.4861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2400  -11.9682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8975  -10.6689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6046  -10.2592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6034   -9.4420    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.3104   -9.0324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8950   -9.0345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8938   -8.2173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8864   -7.4001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0090  -13.4054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1964  -13.3189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7152  -13.9794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9023  -13.8905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4213  -14.5501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7526  -15.2981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5697  -15.3824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0471  -14.7218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  1  1  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 11 12  3  0
  1 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 15  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4539821

   ---

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: 268.36

Molecular Weight (Monoisotopic): 268.1688

AlogP: 1.63

#Rotatable Bonds: 7

Polar Surface Area: 33.95

Molecular Species: NEUTRAL

HBA: 4

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 4

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 7.73

CX LogP: 2.52

CX LogD: 2.03

Aromatic Rings: 2

Heavy Atoms: 20

QED Weighted: 0.72

Np Likeness Score: -1.85

References

1. Di Pietro O, Alencar N, Esteban G, Viayna E, Szałaj N, Vázquez J, Juárez-Jiménez J, Sola I, Pérez B, Solé M, Unzeta M, Muñoz-Torrero D, Luque FJ..  (2016)  Design, synthesis and biological evaluation of N-methyl-N-[(1,2,3-triazol-4-yl)alkyl]propargylamines as novel monoamine oxidase B inhibitors.,  24  (20): [PMID:27396685] [10.1016/j.bmc.2016.06.045]

Source

Source(1):

• Scientific Literature