ID: ALA608275

Max Phase: Preclinical

Molecular Formula: C12H13N5O4

Molecular Weight: 291.27

Molecule Type: Small molecule

Associated Items:

Representations

Canonical SMILES:  C#C[C@@H](O)[C@H]1OC(n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O

Standard InChI:  InChI=1S/C12H13N5O4/c1-2-5(18)9-7(19)8(20)12(21-9)17-4-16-6-10(13)14-3-15-11(6)17/h1,3-5,7-9,12,18-20H,(H2,13,14,15)/t5-,7+,8-,9-,12?/m1/s1

Standard InChI Key:  HDHDZFOKOBYFND-IPNXMKNGSA-N

Associated Targets(non-human)

Adenosine A1 receptor 6163 Activities

Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Adenosine A2a receptor 3360 Activities

Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Adenosine A2b receptor 205 Activities

Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Adenosine A3 receptor 846 Activities

Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Molecule Features

Natural Product: NoOral: NoChemical Probe: NoParenteral: No
Molecule Type: Small moleculeTopical: NoFirst In Class: NoBlack Box: No
Chirality: NoAvailability: NoProdrug: No

Drug Indications

MESH IDMESH Heading EFO IDsEFO TermsMax Phase for IndicationReferences

Mechanisms of Action

Mechanism of ActionAction Typetarget IDTarget NameTarget TypeTarget OrganismBinding Site NameReferences

Properties

Molecular Weight: 291.27Molecular Weight (Monoisotopic): 291.0968AlogP: -1.98#Rotatable Bonds: 2
Polar Surface Area: 139.54Molecular Species: NEUTRALHBA: 9HBD: 4
#RO5 Violations: 0HBA (Lipinski): 9HBD (Lipinski): 5#RO5 Violations (Lipinski): 0
CX Acidic pKa: 12.21CX Basic pKa: 4.92CX LogP: -1.80CX LogD: -1.80
Aromatic Rings: 2Heavy Atoms: 21QED Weighted: 0.47Np Likeness Score: 1.14

References

1. Matsuda A, Kosaki H, Saitoh Y, Yoshimura Y, Minakawa N, Nakata H..  (1998)  Nucleosides and nucleotides. 177. 9-(6,7-dideoxy-beta-D-allo-hept-5- ynofuranosyl)adenine: a selective and potent ligand for P3 purinoceptor-like protein.,  41  (15): [PMID:9667957] [10.1021/jm9802822]

Source