ID: ALA232482

Max Phase: Preclinical

Molecular Formula: C19H24N8O5

Molecular Weight: 444.45

Molecule Type: Small molecule

Representations

Canonical SMILES:  NC(=O)c1cnn(-c2nc(NC3CCCC3)c3ncn([C@@H]4O[C@H](CO)[C@@H](O)[C@H]4O)c3n2)c1

Standard InChI:  InChI=1S/C19H24N8O5/c20-15(31)9-5-22-27(6-9)19-24-16(23-10-3-1-2-4-10)12-17(25-19)26(8-21-12)18-14(30)13(29)11(7-28)32-18/h5-6,8,10-11,13-14,18,28-30H,1-4,7H2,(H2,20,31)(H,23,24,25)/t11-,13-,14-,18-/m1/s1

Standard InChI Key:  UFDQVJFJDZEQQW-XWXWGSFUSA-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: 444.45

Molecular Weight (Monoisotopic): 444.1870

AlogP: -0.92

#Rotatable Bonds: 6

Polar Surface Area: 186.46

Molecular Species: NEUTRAL

HBA: 12

HBD: 5

#RO5 Violations: 1

HBA (Lipinski): 13

HBD (Lipinski): 6

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 12.24

CX Basic pKa: 1.31

CX LogP: -0.82

CX LogD: -0.82

Aromatic Rings: 3

Heavy Atoms: 32

QED Weighted: 0.32

Np Likeness Score: -0.24

References

1. Elzein E, Kalla R, Li X, Perry T, Marquart T, Micklatcher M, Li Y, Wu Y, Zeng D, Zablocki J..  (2007)  N6-Cycloalkyl-2-substituted adenosine derivatives as selective, high affinity adenosine A1 receptor agonists.,  17  (1): [PMID:17045477] [10.1016/j.bmcl.2006.09.065]

Source

Source(1):

• Scientific Literature