(2S,3R,4S,5S,6R)-2-[5-(benzotriazol-1-ylmethyl)tetrazol-1-yl]-6-(hydroxymethyl)tetrahydropyran-3,4,5-triol

ID: ALA4588076

Chembl Id: CHEMBL4588076

PubChem CID: 155567687

Max Phase: Preclinical

Molecular Formula: C14H17N7O5

Molecular Weight: 363.33

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  OC[C@H]1O[C@H](n2nnnc2Cn2nnc3ccccc32)[C@H](O)[C@@H](O)[C@@H]1O

Standard InChI:  InChI=1S/C14H17N7O5/c22-6-9-11(23)12(24)13(25)14(26-9)21-10(16-17-19-21)5-20-8-4-2-1-3-7(8)15-18-20/h1-4,9,11-14,22-25H,5-6H2/t9-,11-,12+,13-,14+/m1/s1

Standard InChI Key:  JHKYXGZOOLLRHI-LPUQOGTASA-N

Alternative Forms

1. Parent:

   

   ALA4588076

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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: 363.33

Molecular Weight (Monoisotopic): 363.1291

AlogP: -2.56

#Rotatable Bonds: 4

Polar Surface Area: 164.46

Molecular Species: NEUTRAL

HBA: 12

HBD: 4

#RO5 Violations: 1

HBA (Lipinski): 12

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 12.33

CX Basic pKa: 0.37

CX LogP: -1.81

CX LogD: -1.81

Aromatic Rings: 3

Heavy Atoms: 26

QED Weighted: 0.39

Np Likeness Score: -0.79

References

1. Gao F, Xiao J, Huang G..  (2019)  Current scenario of tetrazole hybrids for antibacterial activity.,  184  [PMID:31605865] [10.1016/j.ejmech.2019.111744]

Source

Source(1):

• Scientific Literature