ID: ALA226056

Max Phase: Preclinical

Molecular Formula: C18H21N5O6

Molecular Weight: 403.40

Molecule Type: Small molecule

Representations

Canonical SMILES:  COc1cccc(CNc2ncnc3c2ncn3[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c1O

Standard InChI:  InChI=1S/C18H21N5O6/c1-28-10-4-2-3-9(13(10)25)5-19-16-12-17(21-7-20-16)23(8-22-12)18-15(27)14(26)11(6-24)29-18/h2-4,7-8,11,14-15,18,24-27H,5-6H2,1H3,(H,19,20,21)/t11-,14-,15-,18-/m1/s1

Standard InChI Key:  SJHYLQCPNOPCPE-XKLVTHTNSA-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: 403.40

Molecular Weight (Monoisotopic): 403.1492

AlogP: -0.24

#Rotatable Bonds: 6

Polar Surface Area: 155.01

Molecular Species: NEUTRAL

HBA: 11

HBD: 5

#RO5 Violations: 1

HBA (Lipinski): 11

HBD (Lipinski): 5

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 9.69

CX Basic pKa: 4.69

CX LogP: -0.53

CX LogD: -0.53

Aromatic Rings: 3

Heavy Atoms: 29

QED Weighted: 0.37

Np Likeness Score: 0.54

References

1. Dolezal K, Popa I, Hauserová E, Spíchal L, Chakrabarty K, Novák O, Krystof V, Voller J, Holub J, Strnad M..  (2007)  Preparation, biological activity and endogenous occurrence of N6-benzyladenosines.,  15  (11): [PMID:17418578] [10.1016/j.bmc.2007.03.038]

Source

Source(1):

• Scientific Literature