ID: ALA3642984

Max Phase: Preclinical

Molecular Formula: C15H21N5O6S

Molecular Weight: 399.43

Molecule Type: Small molecule

Representations

Canonical SMILES:  O=S(=O)(O)C[C@H]1O[C@@H](n2cnc3c(NC4CCCC4)ncnc32)[C@H](O)[C@@H]1O

Standard InChI:  InChI=1S/C15H21N5O6S/c21-11-9(5-27(23,24)25)26-15(12(11)22)20-7-18-10-13(16-6-17-14(10)20)19-8-3-1-2-4-8/h6-9,11-12,15,21-22H,1-5H2,(H,16,17,19)(H,23,24,25)/t9-,11-,12-,15-/m1/s1

Standard InChI Key:  KOJCBXLMZVHBHI-SDBHATRESA-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: 399.43

Molecular Weight (Monoisotopic): 399.1213

AlogP: -0.31

#Rotatable Bonds: 5

Polar Surface Area: 159.69

Molecular Species: ACID

HBA: 10

HBD: 4

#RO5 Violations: 0

HBA (Lipinski): 11

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 1

CX Acidic pKa: -1.29

CX Basic pKa: 4.71

CX LogP: -3.82

CX LogD: -3.10

Aromatic Rings: 2

Heavy Atoms: 27

QED Weighted: 0.49

Np Likeness Score: 0.41

References

1.  (2013)  Purine derivatives as adenosine A1 receptor agonists and methods of use thereof, 

Source

Source(1):

• BindingDB Database