[(2R,3R,4S,5R,6S)-3,4,5-triacetoxy-6-[5-(benzotriazol-1-ylmethyl)tetrazol-1-yl]tetrahydropyran-2-yl]methyl acetate

ID: ALA4580756

Chembl Id: CHEMBL4580756

PubChem CID: 155561654

Max Phase: Preclinical

Molecular Formula: C22H25N7O9

Molecular Weight: 531.48

Molecule Type: Unknown

Names and Identifiers

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

Standard InChI:  InChI=1S/C22H25N7O9/c1-11(30)34-10-17-19(35-12(2)31)20(36-13(3)32)21(37-14(4)33)22(38-17)29-18(24-25-27-29)9-28-16-8-6-5-7-15(16)23-26-28/h5-8,17,19-22H,9-10H2,1-4H3/t17-,19-,20+,21-,22+/m1/s1

Standard InChI Key:  SROWXGSMPNUALE-VOFPXKNKSA-N

Alternative Forms

1. Parent:

   

   ALA4580756

   ---

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: 531.48

Molecular Weight (Monoisotopic): 531.1714

AlogP: -0.28

#Rotatable Bonds: 8

Polar Surface Area: 188.74

Molecular Species: NEUTRAL

HBA: 16

HBD: 0

#RO5 Violations: 2

HBA (Lipinski): 16

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 2

CX Acidic pKa:

CX Basic pKa: 0.37

CX LogP: -0.05

CX LogD: -0.05

Aromatic Rings: 3

Heavy Atoms: 38

QED Weighted: 0.27

Np Likeness Score: -0.40

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