ID: ALA301574

Max Phase: Preclinical

Molecular Formula: C12H17N5

Molecular Weight: 231.30

Molecule Type: Small molecule

Representations

Canonical SMILES:  CCn1cnc2c(NC3CCCC3)ncnc21

Standard InChI:  InChI=1S/C12H17N5/c1-2-17-8-15-10-11(13-7-14-12(10)17)16-9-5-3-4-6-9/h7-9H,2-6H2,1H3,(H,13,14,16)

Standard InChI Key:  CDVHQRUOORNLKE-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: 231.30

Molecular Weight (Monoisotopic): 231.1484

AlogP: 2.20

#Rotatable Bonds: 3

Polar Surface Area: 55.63

Molecular Species: NEUTRAL

HBA: 5

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 3.61

CX LogP: 1.71

CX LogD: 1.71

Aromatic Rings: 2

Heavy Atoms: 17

QED Weighted: 0.88

Np Likeness Score: -1.14

References

1. Jacobson KA, Siddiqi SM, Olah ME, Ji XD, Melman N, Bellamkonda K, Meshulam Y, Stiles GL, Kim HO..  (1995)  Structure-activity relationships of 9-alkyladenine and ribose-modified adenosine derivatives at rat A3 adenosine receptors.,  38  (10): [PMID:7752196] [10.1021/jm00010a017]

2. Thompson RD, Secunda S, Daly JW, Olsson RA..  (1991)  N6,9-disubstituted adenines: potent, selective antagonists at the A1 adenosine receptor.,  34  (9): [PMID:1895305] [10.1021/jm00113a029]

3. Borrmann T, Abdelrahman A, Volpini R, Lambertucci C, Alksnis E, Gorzalka S, Knospe M, Schiedel AC, Cristalli G, Müller CE..  (2009)  Structure-activity relationships of adenine and deazaadenine derivatives as ligands for adenine receptors, a new purinergic receptor family.,  52  (19): [PMID:19731917] [10.1021/jm9006356]

Source

Source(1):

• Scientific Literature