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

ID: ALA144940

Chembl Id: CHEMBL144940

PubChem CID: 10039809

Max Phase: Preclinical

Molecular Formula: C14H19N5O2

Molecular Weight: 289.34

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cn1c(N)nc2c1c(=O)n(CC1CC1)c(=O)n2CC1CC1

Standard InChI:  InChI=1S/C14H19N5O2/c1-17-10-11(16-13(17)15)18(6-8-2-3-8)14(21)19(12(10)20)7-9-4-5-9/h8-9H,2-7H2,1H3,(H2,15,16)

Standard InChI Key:  OWVIGDPBXAJOAS-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA144940

   8-Amino-1,3-bis-cyclopropylmethyl-7-methyl-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: 289.34

Molecular Weight (Monoisotopic): 289.1539

AlogP: 0.30

#Rotatable Bonds: 4

Polar Surface Area: 87.84

Molecular Species: NEUTRAL

HBA: 7

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 1.00

CX LogP: 0.87

CX LogD: 0.87

Aromatic Rings: 2

Heavy Atoms: 21

QED Weighted: 0.88

Np Likeness Score: -0.85

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