ID: ALA4743737

Max Phase: Preclinical

Molecular Formula: C34H43N3O

Molecular Weight: 509.74

Molecule Type: Unknown

Associated Items:

Representations

Canonical SMILES:  CC/C(=C(/c1ccc(NCCN2CCCC2)cc1)c1ccc(OCCN2CCCC2)cc1)c1ccccc1

Standard InChI:  InChI=1S/C34H43N3O/c1-2-33(28-10-4-3-5-11-28)34(29-12-16-31(17-13-29)35-20-25-36-21-6-7-22-36)30-14-18-32(19-15-30)38-27-26-37-23-8-9-24-37/h3-5,10-19,35H,2,6-9,20-27H2,1H3/b34-33+

Standard InChI Key:  NMZVJUBMFDYEMH-JEIPZWNWSA-N

Associated Targets(non-human)

Marburgvirus 118 Activities

Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Zaire ebolavirus 77 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

Properties

Molecular Weight: 509.74Molecular Weight (Monoisotopic): 509.3406AlogP: 7.04#Rotatable Bonds: 12
Polar Surface Area: 27.74Molecular Species: BASEHBA: 4HBD: 1
#RO5 Violations: 2HBA (Lipinski): 4HBD (Lipinski): 1#RO5 Violations (Lipinski): 2
CX Acidic pKa: CX Basic pKa: 9.39CX LogP: 6.65CX LogD: 3.31
Aromatic Rings: 3Heavy Atoms: 38QED Weighted: 0.27Np Likeness Score: -0.77

References

1. Cooper L,Schafer A,Li Y,Cheng H,Medegan Fagla B,Shen Z,Nowar R,Dye K,Anantpadma M,Davey RA,Thatcher GRJ,Rong L,Xiong R.  (2020)  Screening and Reverse-Engineering of Estrogen Receptor Ligands as Potent Pan-Filovirus Inhibitors.,  63  (19.0): [PMID:32886512] [10.1021/acs.jmedchem.0c01001]

Source