1-(2-(1H-1,2,4-triazol-1-yl)-5-(trifluoromethoxy)phenyl)-5-(3,4-dimethoxyphenyl)-1H-tetrazole

ID: ALA4526492

PubChem CID: 155544123

Max Phase: Preclinical

Molecular Formula: C18H14F3N7O3

Molecular Weight: 433.35

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  COc1ccc(-c2nnnn2-c2cc(OC(F)(F)F)ccc2-n2cncn2)cc1OC

Standard InChI:  InChI=1S/C18H14F3N7O3/c1-29-15-6-3-11(7-16(15)30-2)17-24-25-26-28(17)14-8-12(31-18(19,20)21)4-5-13(14)27-10-22-9-23-27/h3-10H,1-2H3

Standard InChI Key:  CKBDRABSRZEOHQ-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

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   27.5101  -24.0996    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   25.3852  -22.8731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.3840  -23.6926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   28.8753  -22.3926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.8744  -21.5761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.1655  -21.1678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.4561  -21.5819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.4605  -22.3969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.5817  -21.1668    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   30.2898  -21.5747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.1632  -20.3506    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   28.8697  -19.9400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
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  9  5  1  0
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 25 30  1  0
 30 31  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4526492

   ---

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: 433.35

Molecular Weight (Monoisotopic): 433.1110

AlogP: 2.83

#Rotatable Bonds: 6

Polar Surface Area: 102.00

Molecular Species: NEUTRAL

HBA: 10

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 10

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 1.52

CX LogP: 3.55

CX LogD: 3.55

Aromatic Rings: 4

Heavy Atoms: 31

QED Weighted: 0.46

Np Likeness Score: -1.75

References

1. Reed CW, Washecheck JP, Quitlag MC, Jenkins MT, Rodriguez AL, Engers DW, Blobaum AL, Conn PJ, Niswender CM, Lindsley CW..  (2019)  Surveying heterocycles as amide bioisosteres within a series of mGlu7 NAMs: Discovery of VU6019278.,  29  (10): [PMID:30910459] [10.1016/j.bmcl.2019.03.016]

Source

Source(1):

• Scientific Literature