8-Amino-7-benzenesulfonyl-1,3-bis-cyclopropylmethyl-3,7-dihydro-purine-2,6-dione

ID: ALA357851

Chembl Id: CHEMBL357851

PubChem CID: 10454517

Max Phase: Preclinical

Molecular Formula: C19H21N5O4S

Molecular Weight: 415.48

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Nc1nc2c(c(=O)n(CC3CC3)c(=O)n2CC2CC2)n1S(=O)(=O)c1ccccc1

Standard InChI:  InChI=1S/C19H21N5O4S/c20-18-21-16-15(24(18)29(27,28)14-4-2-1-3-5-14)17(25)23(11-13-8-9-13)19(26)22(16)10-12-6-7-12/h1-5,12-13H,6-11H2,(H2,20,21)

Standard InChI Key:  GCYVEOSETMRTFC-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA357851

   8-Amino-7-benzenesulfonyl-1,3-bis-cyclopropylmethyl-3,7-dihydro-purine-2,6-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: 415.48

Molecular Weight (Monoisotopic): 415.1314

AlogP: 1.00

#Rotatable Bonds: 6

Polar Surface Area: 121.98

Molecular Species: NEUTRAL

HBA: 9

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 9

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 1.58

CX LogD: 1.58

Aromatic Rings: 3

Heavy Atoms: 29

QED Weighted: 0.64

Np Likeness Score: -1.14

References

1. Buckle DR, Arch JR, Connolly BJ, Fenwick AE, Foster KA, Murray KJ, Readshaw SA, Smallridge M, Smith DG..  (1994)  Inhibition of cyclic nucleotide phosphodiesterase by derivatives of 1,3-bis(cyclopropylmethyl)xanthine.,  37  (4): [PMID:8120866] [10.1021/jm00030a007]

Source

Source(1):

• Scientific Literature