ID: ALA2113703

Max Phase: Preclinical

Molecular Formula: C18H18ClIN6O3

Molecular Weight: 528.74

Molecule Type: Small molecule

Representations

Canonical SMILES:  CNC(=O)[C@@H]1C[C@@H](O)[C@H](n2cnc3c(NCc4cccc(I)c4)nc(Cl)nc32)O1

Standard InChI:  InChI=1S/C18H18ClIN6O3/c1-21-16(28)12-6-11(27)17(29-12)26-8-23-13-14(24-18(19)25-15(13)26)22-7-9-3-2-4-10(20)5-9/h2-5,8,11-12,17,27H,6-7H2,1H3,(H,21,28)(H,22,24,25)/t11-,12+,17-/m1/s1

Standard InChI Key:  FXEWFFAHNPVFJE-BWACUDIHSA-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: 528.74

Molecular Weight (Monoisotopic): 528.0174

AlogP: 2.09

#Rotatable Bonds: 5

Polar Surface Area: 114.19

Molecular Species: NEUTRAL

HBA: 8

HBD: 3

#RO5 Violations: 1

HBA (Lipinski): 9

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 13.47

CX Basic pKa: 1.98

CX LogP: 2.20

CX LogD: 2.20

Aromatic Rings: 3

Heavy Atoms: 29

QED Weighted: 0.34

Np Likeness Score: -0.54

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