NA

ID: ALA4878076

PubChem CID: 102126976

Max Phase: Preclinical

Molecular Formula: C38H50N6O6

Molecular Weight: 686.85

Molecule Type: Unknown

Associated Items:

This compound is not in our inventory system

Names and Identifiers

Canonical SMILES:  CN1CCCNC(=O)CC2(CCCCC2)CC(=O)NCCCN(C)CCCN2C(=O)c3ccc4c5c(ccc(c35)C2=O)C(=O)N(CCC1)C4=O

Standard InChI:  InChI=1S/C38H50N6O6/c1-41-18-6-16-39-30(45)24-38(14-4-3-5-15-38)25-31(46)40-17-7-19-42(2)21-9-23-44-36(49)28-12-10-26-32-27(11-13-29(33(28)32)37(44)50)35(48)43(34(26)47)22-8-20-41/h10-13H,3-9,14-25H2,1-2H3,(H,39,45)(H,40,46)

Standard InChI Key:  GQRCRRQQZOMLPW-UHFFFAOYSA-N

Molfile:  

 
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M  END

Associated Targets(Human)

TERT Tchem Telomerase reverse transcriptase (2428 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Ca9-22 (362 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
quadruplex DNA (2700 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Molecule Features

Natural Product: NoOral: NoChemical Probe: NoParenteral: No
Molecule Type: UnknownTopical: 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: 686.85Molecular Weight (Monoisotopic): 686.3792AlogP: 3.43#Rotatable Bonds:
Polar Surface Area: 139.44Molecular Species: BASEHBA: 8HBD: 2
#RO5 Violations: 1HBA (Lipinski): 12HBD (Lipinski): 2#RO5 Violations (Lipinski): 2
CX Acidic pKa: CX Basic pKa: 9.61CX LogP: 1.12CX LogD: -2.69
Aromatic Rings: 2Heavy Atoms: 50QED Weighted: 0.40Np Likeness Score: -0.05

References

1. Fukuda H, Sato S, Zou T, Higashi S, Takahashi O, Habu M, Sasaguri M, Tominaga K, Takenaka S, Takeuchi H..  (2021)  Substituent effects of cyclic naphthalene diimide on G-quadruplex binding and the inhibition of cancer cell growth.,  50  [PMID:34400300] [10.1016/j.bmcl.2021.128323]

Source