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

ID: ALA4593044

Chembl Id: CHEMBL4593044

PubChem CID: 155568876

Max Phase: Preclinical

Molecular Formula: C18H20N8O6

Molecular Weight: 444.41

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  Cc1cc(=O)oc2cc(OCC(O)Cn3cnnn3)cc(OCC(O)Cn3cnnn3)c12

Standard InChI:  InChI=1S/C18H20N8O6/c1-11-2-17(29)32-16-4-14(30-7-12(27)5-25-9-19-21-23-25)3-15(18(11)16)31-8-13(28)6-26-10-20-22-24-26/h2-4,9-10,12-13,27-28H,5-8H2,1H3

Standard InChI Key:  COMFIVFSFVCKQO-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4593044

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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: 444.41

Molecular Weight (Monoisotopic): 444.1506

AlogP: -1.05

#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: -1.13

CX LogD: -1.13

Aromatic Rings: 4

Heavy Atoms: 32

QED Weighted: 0.28

Np Likeness Score: -0.72

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