2-(2-((6-chloroquinolin-4-yl)methyl)-5,7-bis(cyclopropylmethyl)-4,6-dioxo-4,5,6,7-tetrahydro-2H-pyrazolo[3,4-d]pyrimidin-3-yl)-1-methyl-1H-imidazole-4-carbonitrile

ID: ALA2088116

Chembl Id: CHEMBL2088116

PubChem CID: 70689064

Max Phase: Preclinical

Molecular Formula: C28H25ClN8O2

Molecular Weight: 541.02

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cn1cc(C#N)nc1-c1c2c(=O)n(CC3CC3)c(=O)n(CC3CC3)c2nn1Cc1ccnc2ccc(Cl)cc12

Standard InChI:  InChI=1S/C28H25ClN8O2/c1-34-15-20(11-30)32-26(34)24-23-25(33-37(24)14-18-8-9-31-22-7-6-19(29)10-21(18)22)35(12-16-2-3-16)28(39)36(27(23)38)13-17-4-5-17/h6-10,15-17H,2-5,12-14H2,1H3

Standard InChI Key:  HDYWIJLOZYIISS-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA2088116

   2-[2-[(6-Chloroquinolin-4-yl)methyl]-5,7-bis(cyclopropylmethyl)-4,6-dioxopyrazolo[3,4-d]pyrimidin-3-yl]-1-methylimidazole-4-carbonitrile

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: 541.02

Molecular Weight (Monoisotopic): 540.1789

AlogP: 3.70

#Rotatable Bonds: 7

Polar Surface Area: 116.32

Molecular Species: NEUTRAL

HBA: 10

HBD: ┄

#RO5 Violations: 1

HBA (Lipinski): 10

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: 3.71

CX LogP: 4.20

CX LogD: 4.20

Aromatic Rings: 5

Heavy Atoms: 39

QED Weighted: 0.31

Np Likeness Score: -1.25

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]

Source

Source(1):

• Scientific Literature