8'-(4-Methoxyphenyl)-3'-phenyl-5'-deazacholest-2,4-dieno[2,3-g]pteridine-2',4'(3'H,8'H)-dione

ID: ALA499464

Chembl Id: CHEMBL499464

PubChem CID: 44563291

Max Phase: Preclinical

Molecular Formula: C45H55N3O3

Molecular Weight: 685.95

Molecule Type: Small molecule

Associated Items:

Names and Identifiers

Canonical SMILES:  CCCCCCCC[C@H]1CC[C@H]2[C@@H]3CCC4=Cc5c(cc6c(=O)n(-c7ccccc7)c(=O)nc-6n5-c5ccc(OC)cc5)C[C@]4(C)[C@H]3CC[C@]12C

Standard InChI:  InChI=1S/C45H55N3O3/c1-5-6-7-8-9-11-14-31-18-24-38-36-23-17-32-28-40-30(29-45(32,3)39(36)25-26-44(31,38)2)27-37-41(47(40)34-19-21-35(51-4)22-20-34)46-43(50)48(42(37)49)33-15-12-10-13-16-33/h10,12-13,15-16,19-22,27-28,31,36,38-39H,5-9,11,14,17-18,23-26,29H2,1-4H3/t31-,36-,38-,39-,44+,45-/m0/s1

Standard InChI Key:  LGMKGJSVLBBWDD-QOAFRLFESA-N

Associated Targets(Human)

CCRF-HSB-2 (188 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
KB (17409 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: 685.95Molecular Weight (Monoisotopic): 685.4243AlogP: 10.05#Rotatable Bonds: 10
Polar Surface Area: 66.12Molecular Species: NEUTRALHBA: 6HBD: 0
#RO5 Violations: 2HBA (Lipinski): 6HBD (Lipinski): 0#RO5 Violations (Lipinski): 2
CX Acidic pKa: CX Basic pKa: CX LogP: 10.05CX LogD: 10.05
Aromatic Rings: 2Heavy Atoms: 51QED Weighted: 0.16Np Likeness Score: 0.76

References

1. Shrestha AR, Shindo T, Ashida N, Nagamatsu T..  (2008)  Synthesis, biological active molecular design, and molecular docking study of novel deazaflavin-cholestane hybrid compounds.,  16  (18): [PMID:18723355] [10.1016/j.bmc.2008.07.089]

Source