N-Methyl-N-{2-[5-methyl-1-(alpha-methyl)benzyl-1H-1,2,3-triazol-4-yl]ethyl}-N-propargylamine

ID: ALA4540147

PubChem CID: 155549619

Max Phase: Preclinical

Molecular Formula: C17H22N4

Molecular Weight: 282.39

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  C#CCN(C)CCc1nnn(C(C)c2ccccc2)c1C

Standard InChI:  InChI=1S/C17H22N4/c1-5-12-20(4)13-11-17-15(3)21(19-18-17)14(2)16-9-7-6-8-10-16/h1,6-10,14H,11-13H2,2-4H3

Standard InChI Key:  RHIHTGOLEURFEF-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

 21 22  0  0  0  0  0  0  0  0999 V2000
   12.3940  -21.2759    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.2112  -21.2759    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.4656  -20.4992    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.8026  -20.0171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1439  -20.4992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8014  -19.1999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5085  -18.7902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5072  -17.9730    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.2143  -17.5633    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7989  -17.5655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7977  -16.7483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7903  -15.9311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9128  -21.9364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1002  -21.8499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2443  -22.6834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3666  -20.2470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7730  -21.1003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9612  -21.0136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4791  -21.6745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8147  -22.4243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6255  -22.5074    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
 13 15  1  0
  5 16  1  0
 14 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 14  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4540147

   ---

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: 282.39

Molecular Weight (Monoisotopic): 282.1844

AlogP: 2.30

#Rotatable Bonds: 6

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: 7.74

CX LogP: 2.85

CX LogD: 2.35

Aromatic Rings: 2

Heavy Atoms: 21

QED Weighted: 0.76

Np Likeness Score: -1.38

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