7-isobutyl-5-methyl-3-(1-methyl-1H-imidazol-5-yl)-2-(naphthalen-1-ylmethyl)-2H-pyrazolo[3,4-d]pyrimidine-4,6(5H,7H)-dione

ID: ALA2088120

Chembl Id: CHEMBL2088120

PubChem CID: 57383474

Max Phase: Preclinical

Molecular Formula: C25H26N6O2

Molecular Weight: 442.52

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CC(C)Cn1c(=O)n(C)c(=O)c2c(-c3cncn3C)n(Cc3cccc4ccccc34)nc21

Standard InChI:  InChI=1S/C25H26N6O2/c1-16(2)13-30-23-21(24(32)29(4)25(30)33)22(20-12-26-15-28(20)3)31(27-23)14-18-10-7-9-17-8-5-6-11-19(17)18/h5-12,15-16H,13-14H2,1-4H3

Standard InChI Key:  QJBUEINIMXZUED-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA2088120

   5-Methyl-3-(1-Methyl-1h-Imidazol-5-Yl)-7-(2-Methylpropyl)-2-(Naphthalen-1-Ylmethyl)-2h-Pyrazolo[3,4-D]pyrimidine-4,6(5h,7h)-Dione

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: 442.52

Molecular Weight (Monoisotopic): 442.2117

AlogP: 3.15

#Rotatable Bonds: 5

Polar Surface Area: 79.64

Molecular Species: NEUTRAL

HBA: 8

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 8

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 5.66

CX LogP: 3.41

CX LogD: 3.40

Aromatic Rings: 5

Heavy Atoms: 33

QED Weighted: 0.42

Np Likeness Score: -1.14

References

1. Basarab GS, Hill P, Eyermann CJ, Gowravaram M, Käck H, Osimoni E..  (2012)  Design of inhibitors of Helicobacter pylori glutamate racemase as selective antibacterial agents: incorporation of imidazoles onto a core pyrazolopyrimidinedione scaffold to improve bioavailabilty.,  22  (17): [PMID:22877632] [10.1016/j.bmcl.2012.07.004]

2. Mark Wenlock and Nicholas Tomkinson. Experimental in vitro DMPK and physicochemical data on a set of publicly disclosed compounds,  [10.6019/CHEMBL3301361]

3. Johannes Zuegg, Alysha Elliott, Maite Amado, Emma Cowie, Ali Hinton, Geraldine Kaeslin, Angela Kavanagh, Anne Kunert, Gabriell Lowe, Soumya Ramu, Janet Reid, Robin Trauer, Mathilde Desselle, Ruth Neale, Karl Hansford, Mark Blascovich, Matthew Cooper. CO-ADD screening of MMV (CH) - Pandemic Response Box,  [10.6019/CHEMBL4513161]

Source

Source(3):

• Scientific Literature
• AstraZeneca Deposited Data
• CO-ADD antimicrobial screening data