9-(2'-O-octanoyl-beta-D-arabinofuranosyl)guanine

ID: ALA241793

Chembl Id: CHEMBL241793

PubChem CID: 136118008

Max Phase: Preclinical

Molecular Formula: C18H27N5O6

Molecular Weight: 409.44

Molecule Type: Small molecule

Associated Items:

Names and Identifiers

Canonical SMILES:  CCCCCCCC(=O)O[C@H]1[C@H](O)[C@@H](CO)O[C@H]1n1cnc2c(=O)[nH]c(N)nc21

Standard InChI:  InChI=1S/C18H27N5O6/c1-2-3-4-5-6-7-11(25)29-14-13(26)10(8-24)28-17(14)23-9-20-12-15(23)21-18(19)22-16(12)27/h9-10,13-14,17,24,26H,2-8H2,1H3,(H3,19,21,22,27)/t10-,13-,14+,17-/m1/s1

Standard InChI Key:  APHMYBFHRYMEFE-MJRMRKOOSA-N

Alternative Forms

  1. Parent:

    ALA241793

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Associated Targets(Human)

TK1 Tchem Thymidine kinase, cytosolic (627 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
TK2 Tchem Thymidine kinase, mitochondrial (96 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Associated Targets(non-human)

TK Thymidine kinase (140 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
dnk Deoxynucleoside kinase (95 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
TK Thymidine kinase (56 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Dgk Diacylglycerol kinase 1 (4 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

Calculated Properties

Molecular Weight: 409.44Molecular Weight (Monoisotopic): 409.1961AlogP: 0.22#Rotatable Bonds: 9
Polar Surface Area: 165.58Molecular Species: NEUTRALHBA: 10HBD: 4
#RO5 Violations: HBA (Lipinski): 11HBD (Lipinski): 5#RO5 Violations (Lipinski): 1
CX Acidic pKa: 10.16CX Basic pKa: 0.52CX LogP: 0.66CX LogD: 0.66
Aromatic Rings: 2Heavy Atoms: 29QED Weighted: 0.33Np Likeness Score: 1.19

References

1. Ciliberti N, Manfredini S, Angusti A, Durini E, Solaroli N, Vertuani S, Buzzoni L, Bonache MC, Ben-Shalom E, Karlsson A, Saada A, Balzarini J..  (2007)  Novel selective human mitochondrial kinase inhibitors: design, synthesis and enzymatic activity.,  15  (8): [PMID:17324575] [10.1016/j.bmc.2007.01.049]

Source