5-{3,5-Dichloro-4-[5-(3-methyl-isoxazol-5-yl)-pentyloxy]-phenyl}-2-methyl-2H-tetrazole

ID: ALA111252

Chembl Id: CHEMBL111252

Cas Number: 107311-86-4

PubChem CID: 147117

Max Phase: Preclinical

Molecular Formula: C17H19Cl2N5O2

Molecular Weight: 396.28

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cc1cc(CCCCCOc2c(Cl)cc(-c3nnn(C)n3)cc2Cl)on1

Standard InChI:  InChI=1S/C17H19Cl2N5O2/c1-11-8-13(26-22-11)6-4-3-5-7-25-16-14(18)9-12(10-15(16)19)17-20-23-24(2)21-17/h8-10H,3-7H2,1-2H3

Standard InChI Key:  SPGRSSKFZLJNIU-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA111252

   Dmipopmt

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: 396.28

Molecular Weight (Monoisotopic): 395.0916

AlogP: 4.27

#Rotatable Bonds: 8

Polar Surface Area: 78.86

Molecular Species: NEUTRAL

HBA: 7

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 1.65

CX LogP: 4.77

CX LogD: 4.77

Aromatic Rings: 3

Heavy Atoms: 26

QED Weighted: 0.53

Np Likeness Score: -1.54

References

1. Diana GD, Cutcliffe D, Volkots DL, Mallamo JP, Bailey TR, Vescio N, Oglesby RC, Nitz TJ, Wetzel J, Giranda V..  (1993)  Antipicornavirus activity of tetrazole analogues related to disoxaril.,  36  (22): [PMID:8230114] [10.1021/jm00074a004]

2. Bailey TR, Diana GD, Kowalczyk PJ, Akullian V, Eissenstat MA, Cutcliffe D, Mallamo JP, Carabateas PM, Pevear DC..  (1992)  Antirhinoviral activity of heterocyclic analogs of Win 54954.,  35  (24): [PMID:1335079] [10.1021/jm00102a017]

3. Bailey TR, Diana GD, Kowalczyk PJ, Akullian V, Eissenstat MA, Cutcliffe D, Mallamo JP, Carabateas PM, Pevear DC..  (1992)  Antirhinoviral activity of heterocyclic analogs of Win 54954.,  35  (24): [PMID:1335079] [10.1021/jm00102a017]

4. Egorova A, Ekins S, Schmidtke M, Makarov V..  (2019)  Back to the future: Advances in development of broad-spectrum capsid-binding inhibitors of enteroviruses.,  178  [PMID:31226653] [10.1016/j.ejmech.2019.06.008]

Source

Source(1):

• Scientific Literature