5,7-bis[2-hydroxy-3-(5-methyltetrazol-1-yl)propoxy]-4-methyl-chromen-2-one

ID: ALA4585816

Chembl Id: CHEMBL4585816

PubChem CID: 155567011

Max Phase: Preclinical

Molecular Formula: C20H24N8O6

Molecular Weight: 472.46

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  Cc1cc(=O)oc2cc(OCC(O)Cn3nnnc3C)cc(OCC(O)Cn3nnnc3C)c12

Standard InChI:  InChI=1S/C20H24N8O6/c1-11-4-19(31)34-18-6-16(32-9-14(29)7-27-12(2)21-23-25-27)5-17(20(11)18)33-10-15(30)8-28-13(3)22-24-26-28/h4-6,14-15,29-30H,7-10H2,1-3H3

Standard InChI Key:  VZTGRFIDFLBQQB-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4585816

   ---

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: 472.46

Molecular Weight (Monoisotopic): 472.1819

AlogP: -0.43

#Rotatable Bonds: 10

Polar Surface Area: 176.33

Molecular Species: NEUTRAL

HBA: 14

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 14

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 13.58

CX Basic pKa:

CX LogP: -0.88

CX LogD: -0.88

Aromatic Rings: 4

Heavy Atoms: 34

QED Weighted: 0.29

Np Likeness Score: -0.71

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