5-[1-(3,5-Dimethylphenyl)prop-1-en-2-yl]-1H-tetrazole

ID: ALA4555949

PubChem CID: 141701410

Max Phase: Preclinical

Molecular Formula: C12H14N4

Molecular Weight: 214.27

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CC(=Cc1cc(C)cc(C)c1)c1nnn[nH]1

Standard InChI:  InChI=1S/C12H14N4/c1-8-4-9(2)6-11(5-8)7-10(3)12-13-15-16-14-12/h4-7H,1-3H3,(H,13,14,15,16)

Standard InChI Key:  MSBXQLLNIIDBLQ-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

 16 17  0  0  0  0  0  0  0  0999 V2000
    6.6419   -8.1252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6419   -8.9494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3571   -9.3615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3571  -10.1858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0682  -10.5979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6419  -10.5979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9268  -10.1858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2158  -10.5979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5006  -10.1858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7854  -10.5979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5006   -9.3615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8316   -8.8773    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0885   -8.0933    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9127   -8.0933    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1696   -8.8773    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9268   -9.3615    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  1  0
  4  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  2  3
  9 10  1  0
  9 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 11 15  1  0
  7 16  2  0
  2 16  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4555949

   ---

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: 214.27

Molecular Weight (Monoisotopic): 214.1218

AlogP: 2.38

#Rotatable Bonds: 2

Polar Surface Area: 54.46

Molecular Species: ACID

HBA: 3

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 4

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 4.32

CX Basic pKa: ┄

CX LogP: 3.27

CX LogD: 1.67

Aromatic Rings: 2

Heavy Atoms: 16

QED Weighted: 0.83

Np Likeness Score: -1.01

References

1. Stadler M, Monticelli S, Seidel T, Luger D, Salzer I, Boehm S, Holzer W, Schwarzer C, Urban E, Khom S, Langer T, Pace V, Hering S..  (2018)  Design, Synthesis, and Pharmacological Evaluation of Novel β2/3 Subunit-Selective γ-Aminobutyric Acid Type A (GABA_A) Receptor Modulators.,  62  (1): [PMID:30289721] [10.1021/acs.jmedchem.8b00859]

Source

Source(1):

• Scientific Literature