ID: ALA2113400

Max Phase: Preclinical

Molecular Formula: C18H16ClIN6O5

Molecular Weight: 558.72

Molecule Type: Small molecule

Representations

Canonical SMILES:  CNC(=O)[C@H]1O[C@@H](n2cnc3c(NC(=O)c4cccc(I)c4)nc(Cl)nc32)[C@H](O)[C@@H]1O

Standard InChI:  InChI=1S/C18H16ClIN6O5/c1-21-16(30)12-10(27)11(28)17(31-12)26-6-22-9-13(24-18(19)25-14(9)26)23-15(29)7-3-2-4-8(20)5-7/h2-6,10-12,17,27-28H,1H3,(H,21,30)(H,23,24,25,29)/t10-,11+,12-,17+/m0/s1

Standard InChI Key:  NLGWGPUWPWMVPP-HBGPKNEHSA-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: 558.72

Molecular Weight (Monoisotopic): 557.9915

AlogP: 0.70

#Rotatable Bonds: 4

Polar Surface Area: 151.49

Molecular Species: NEUTRAL

HBA: 9

HBD: 4

#RO5 Violations: 1

HBA (Lipinski): 11

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 12.27

CX Basic pKa:

CX LogP: 1.40

CX LogD: 1.40

Aromatic Rings: 3

Heavy Atoms: 31

QED Weighted: 0.27

Np Likeness Score: -0.49

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]

Source

Source(1):

• Scientific Literature