ID: ALA438117

Max Phase: Preclinical

Molecular Formula: C11H12N6O4

Molecular Weight: 292.26

Molecule Type: Small molecule

Associated Items:

Representations

Canonical SMILES:  N#C[C@H]1[C@H](O)[C@@H](CO)O[C@H]1n1cnc2c(O)nc(N)nc21

Standard InChI:  InChI=1S/C11H12N6O4/c12-1-4-7(19)5(2-18)21-10(4)17-3-14-6-8(17)15-11(13)16-9(6)20/h3-5,7,10,18-19H,2H2,(H3,13,15,16,20)/t4-,5+,7-,10+/m0/s1

Standard InChI Key:  QBPSLYUXTXAENH-CBPNBUAGSA-N

Associated Targets(Human)

BC-3 80 Activities

Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Associated Targets(non-human)

Human gammaherpesvirus 8 66 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: 292.26Molecular Weight (Monoisotopic): 292.0920AlogP: -1.50#Rotatable Bonds: 2
Polar Surface Area: 163.33Molecular Species: NEUTRALHBA: 10HBD: 4
#RO5 Violations: 0HBA (Lipinski): 10HBD (Lipinski): 5#RO5 Violations (Lipinski): 0
CX Acidic pKa: 11.57CX Basic pKa: 0.96CX LogP: -1.36CX LogD: -1.36
Aromatic Rings: 2Heavy Atoms: 21QED Weighted: 0.52Np Likeness Score: 0.48

References

1. Ohtawa M, Ichikawa S, Teishikata Y, Fujimuro M, Yokosawa H, Matsuda A..  (2007)  9-(2-C-Cyano-2-deoxy-beta-D-arabino-pentofuranosyl)guanine, a potential antitumor agent against B-lymphoma infected with Kaposi's sarcoma-associated herpesvirus.,  50  (9): [PMID:17402726] [10.1021/jm070032y]

Source