ID: ALA3642152

Max Phase: Preclinical

Molecular Formula: C14H18N6O7

Molecular Weight: 382.33

Molecule Type: Small molecule

Representations

Canonical SMILES:  O=[N+]([O-])OC[C@H]1O[C@@H](n2cnc3c(NC4CCOC4)ncnc32)[C@H](O)[C@@H]1O

Standard InChI:  InChI=1S/C14H18N6O7/c21-10-8(4-26-20(23)24)27-14(11(10)22)19-6-17-9-12(15-5-16-13(9)19)18-7-1-2-25-3-7/h5-8,10-11,14,21-22H,1-4H2,(H,15,16,18)/t7?,8-,10-,11-,14-/m1/s1

Standard InChI Key:  QKLWYFLDTCIMJQ-HVMNINKTSA-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: 382.33

Molecular Weight (Monoisotopic): 382.1237

AlogP: -1.15

#Rotatable Bonds: 6

Polar Surface Area: 166.92

Molecular Species: NEUTRAL

HBA: 12

HBD: 3

#RO5 Violations: 1

HBA (Lipinski): 13

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 12.45

CX Basic pKa: 3.71

CX LogP: -1.19

CX LogD: -1.19

Aromatic Rings: 2

Heavy Atoms: 27

QED Weighted: 0.41

Np Likeness Score: 0.43

References

1.  (2013)  Method of reducing intraocular pressure in humans, 

2.  (2013)  Purine derivatives as adenosine A1 receptor agonists and methods of use thereof, 

Source

Source(1):

• BindingDB Database