1,3-dimethyl-7-(2-((1-(3-(perbromo-2H-benzo[d][1,2,3]triazol-2-yl)propyl)-1H-1,2,3-triazol-4-yl)methoxy)propyl)-1H-purine-2,6(3H,7H)-dione

ID: ALA4249311

Chembl Id: CHEMBL4249311

PubChem CID: 145985341

Max Phase: Preclinical

Molecular Formula: C22H22Br4N10O3

Molecular Weight: 794.10

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CC(Cn1cnc2c1c(=O)n(C)c(=O)n2C)OCc1cn(CCCn2nc3c(Br)c(Br)c(Br)c(Br)c3n2)nn1

Standard InChI:  InChI=1S/C22H22Br4N10O3/c1-11(7-34-10-27-20-19(34)21(37)33(3)22(38)32(20)2)39-9-12-8-35(31-28-12)5-4-6-36-29-17-15(25)13(23)14(24)16(26)18(17)30-36/h8,10-11H,4-7,9H2,1-3H3

Standard InChI Key:  KFYUYSCIXAEPNM-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4249311

   ---

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: 794.10

Molecular Weight (Monoisotopic): 789.8610

AlogP: 3.52

#Rotatable Bonds: 9

Polar Surface Area: 132.47

Molecular Species: NEUTRAL

HBA: 13

HBD: 0

#RO5 Violations: 2

HBA (Lipinski): 13

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 2

CX Acidic pKa:

CX Basic pKa:

CX LogP: 4.13

CX LogD: 4.13

Aromatic Rings: 5

Heavy Atoms: 39

QED Weighted: 0.16

Np Likeness Score: -1.13

References

1. Borowiecki P, Wińska P, Bretner M, Gizińska M, Koronkiewicz M, Staniszewska M..  (2018)  Synthesis of novel proxyphylline derivatives with dual Anti-Candida albicans and anticancer activity.,  150  [PMID:29533875] [10.1016/j.ejmech.2018.02.077]

2. Gizińska M,Staniszewska A,Kazek M,Koronkiewicz M,Kuryk Ł,Milner-Krawczyk M,Baran J,Borowiecki P,Staniszewska M.  (2020)  Antifungal polybrominated proxyphylline derivative induces Candida albicans calcineurin stress response in Galleria mellonella.,  30  (23.0): [PMID:32931913] [10.1016/j.bmcl.2020.127545]

Source

Source(1):

• Scientific Literature