ID: ALA321505

Max Phase: Preclinical

Molecular Formula: C13H18N4O2

Molecular Weight: 262.31

Molecule Type: Small molecule

Representations

Canonical SMILES:  Cn1c(=O)c2nc(C3CCCCC3)[nH]c2n(C)c1=O

Standard InChI:  InChI=1S/C13H18N4O2/c1-16-11-9(12(18)17(2)13(16)19)14-10(15-11)8-6-4-3-5-7-8/h8H,3-7H2,1-2H3,(H,14,15)

Standard InChI Key:  RGTYBXHIGUWDRB-UHFFFAOYSA-N

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

Properties

Molecular Weight: 262.31

Molecular Weight (Monoisotopic): 262.1430

AlogP: 1.01

#Rotatable Bonds: 1

Polar Surface Area: 72.68

Molecular Species: NEUTRAL

HBA: 5

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 8.61

CX Basic pKa: 2.63

CX LogP: 1.43

CX LogD: 1.41

Aromatic Rings: 2

Heavy Atoms: 19

QED Weighted: 0.83

Np Likeness Score: -0.73

References

1. Shamim MT, Ukena D, Padgett WL, Daly JW..  (1989)  Effects of 8-phenyl and 8-cycloalkyl substituents on the activity of mono-, di-, and trisubstituted alkylxanthines with substitution at the 1-, 3-, and 7-positions.,  32  (6): [PMID:2724296] [10.1021/jm00126a014]

2. Peet NP, Lentz NL, Meng EC, Dudley MW, Ogden AM, Demeter DA, Weintraub HJ, Bey P..  (1990)  A novel synthesis of xanthines: support for a new binding mode for xanthines with respect to adenosine at adenosine receptors.,  33  (12): [PMID:2258897] [10.1021/jm00174a004]

Source

Source(1):

• Scientific Literature