1,4-dihydro-4,4'-(hexane-1,6-diyl)bis(1-phenyltetrazol-5-one)

ID: ALA3608537

PubChem CID: 122186951

Max Phase: Preclinical

Molecular Formula: C20H22N8O2

Molecular Weight: 406.45

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=c1n(CCCCCCn2nnn(-c3ccccc3)c2=O)nnn1-c1ccccc1

Standard InChI:  InChI=1S/C20H22N8O2/c29-19-25(21-23-27(19)17-11-5-3-6-12-17)15-9-1-2-10-16-26-20(30)28(24-22-26)18-13-7-4-8-14-18/h3-8,11-14H,1-2,9-10,15-16H2

Standard InChI Key:  OEMUZIZGDZUCQU-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

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    7.3222   -3.0635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4437   -1.8466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9531   -1.9978    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2010   -3.2956    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7343   -2.9815    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   15.9101   -5.5536    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.5388   -6.1615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2804   -7.3334    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.2086   -6.3061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5565   -5.6595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   18.3260   -8.6506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0884   -7.8030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

Alternative Forms

1. Parent:

   

   ALA3608537

   ---

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: 406.45

Molecular Weight (Monoisotopic): 406.1866

AlogP: 1.43

#Rotatable Bonds: 9

Polar Surface Area: 105.42

Molecular Species: NEUTRAL

HBA: 10

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 10

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 6.50

CX LogD: 6.50

Aromatic Rings: 4

Heavy Atoms: 30

QED Weighted: 0.39

Np Likeness Score: -0.94

References

1. Morjan RY, Al-Attar NH, Abu-Teim OS, Ulrich M, Awadallah AM, Mkadmh AM, Elmanama AA, Raftery J, Abu-Awwad FM, Yaseen ZJ, Elqidrea AF, Gardiner JM..  (2015)  Synthesis, antibacterial and QSAR evaluation of 5-oxo and 5-thio derivatives of 1,4-disubstituted tetrazoles.,  25  (18): [PMID:26243367] [10.1016/j.bmcl.2015.04.070]

Source

Source(1):

• Scientific Literature