3-(5-(benzo[d][1,3]dioxol-5-yl)-1H-tetrazol-1-yl)-1-phenylpropan-1-one

ID: ALA1083395

PubChem CID: 46890469

Max Phase: Preclinical

Molecular Formula: C17H14N4O3

Molecular Weight: 322.32

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=C(CCn1nnnc1-c1ccc2c(c1)OCO2)c1ccccc1

Standard InChI:  InChI=1S/C17H14N4O3/c22-14(12-4-2-1-3-5-12)8-9-21-17(18-19-20-21)13-6-7-15-16(10-13)24-11-23-15/h1-7,10H,8-9,11H2

Standard InChI Key:  XZDUJYUYLDTLED-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

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    0.8067   -9.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5206   -8.6899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.7913   -7.4588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.1233  -11.2020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6979  -10.3719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4154   -9.9651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.0829   -8.6542    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0629   -9.0995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.6345   -9.9253    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6932  -11.2006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4104  -11.6173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2400  -12.4299    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4147  -12.5146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0753  -11.7577    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  7  8  2  0
  8 21  1  0
 20  9  1  0
  9 10  2  0
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 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 11  2  0
 12 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 11 10  1  0
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 20 21  2  0
 21 22  1  0
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 23 24  1  0
 24 20  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA1083395

   3-(5-(benzo[d][1,3]dioxol-5-yl)-1H-tetrazol-1-yl)-1-phenylpropan-1-one

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 322.32

Molecular Weight (Monoisotopic): 322.1066

AlogP: 2.34

#Rotatable Bonds: 5

Polar Surface Area: 79.13

Molecular Species: NEUTRAL

HBA: 7

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 2.47

CX LogD: 2.47

Aromatic Rings: 3

Heavy Atoms: 24

QED Weighted: 0.67

Np Likeness Score: -1.36

References

1. Webster SP, Binnie M, McConnell KM, Sooy K, Ward P, Greaney MF, Vinter A, Pallin TD, Dyke HJ, Gill MI, Warner I, Seckl JR, Walker BR..  (2010)  Modulation of 11beta-hydroxysteroid dehydrogenase type 1 activity by 1,5-substituted 1H-tetrazoles.,  20  (11): [PMID:20452767] [10.1016/j.bmcl.2010.04.055]

Source

Source(1):

• Scientific Literature