8-Amino-1,3-bis-cyclopropylmethyl-7-(toluene-4-sulfonyl)-3,7-dihydro-purine-2,6-dione

ID: ALA144341

Chembl Id: CHEMBL144341

PubChem CID: 10342601

Max Phase: Preclinical

Molecular Formula: C20H23N5O4S

Molecular Weight: 429.50

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cc1ccc(S(=O)(=O)n2c(N)nc3c2c(=O)n(CC2CC2)c(=O)n3CC2CC2)cc1

Standard InChI:  InChI=1S/C20H23N5O4S/c1-12-2-8-15(9-3-12)30(28,29)25-16-17(22-19(25)21)23(10-13-4-5-13)20(27)24(18(16)26)11-14-6-7-14/h2-3,8-9,13-14H,4-7,10-11H2,1H3,(H2,21,22)

Standard InChI Key:  BJYKOWSYXIUDNY-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA144341

   8-Amino-1,3-bis-cyclopropylmethyl-7-(toluene-4-sulfonyl)-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: 429.50

Molecular Weight (Monoisotopic): 429.1471

AlogP: 1.31

#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: 2.09

CX LogD: 2.09

Aromatic Rings: 3

Heavy Atoms: 30

QED Weighted: 0.63

Np Likeness Score: -1.16

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