ID: ALA5285446

Max Phase: Preclinical

Molecular Formula: C50H58N4O2

Molecular Weight: 747.04

Associated Items:

Representations

Canonical SMILES:  C[C@H](CCN1CCC(NC(=O)c2ccccc2C(=O)NC2CCN(CC[C@@H](C)c3ccc(-c4ccccc4)cc3)CC2)CC1)c1ccc(-c2ccccc2)cc1

Standard InChI:  InChI=1S/C50H58N4O2/c1-37(39-17-21-43(22-18-39)41-11-5-3-6-12-41)25-31-53-33-27-45(28-34-53)51-49(55)47-15-9-10-16-48(47)50(56)52-46-29-35-54(36-30-46)32-26-38(2)40-19-23-44(24-20-40)42-13-7-4-8-14-42/h3-24,37-38,45-46H,25-36H2,1-2H3,(H,51,55)(H,52,56)/t37-,38-/m1/s1

Standard InChI Key:  HRRONWHTRUVSJT-XPSQVAKYSA-N

Associated Targets(non-human)

SIGMAR1 Sigma-1 receptor (3326 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Molecule Features

Natural Product: NoOral: NoChemical Probe: NoParenteral: No
Molecule Type: Topical: 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: 747.04Molecular Weight (Monoisotopic): 746.4560AlogP: 9.80#Rotatable Bonds: 14
Polar Surface Area: 64.68Molecular Species: BASEHBA: 4HBD: 2
#RO5 Violations: 2HBA (Lipinski): 6HBD (Lipinski): 2#RO5 Violations (Lipinski): 2
CX Acidic pKa: 13.89CX Basic pKa: 9.47CX LogP: 8.96CX LogD: 5.41
Aromatic Rings: 5Heavy Atoms: 56QED Weighted: 0.12Np Likeness Score: -0.52

References

1. Rossino G, Rui M, Linciano P, Rossi D, Boiocchi M, Peviani M, Poggio E, Curti D, Schepmann D, Wünsch B, González-Avendaño M, Vergara-Jaque A, Caballero J, Collina S..  (2021)  Bitopic Sigma 1 Receptor Modulators to Shed Light on Molecular Mechanisms Underpinning Ligand Binding and Receptor Oligomerization.,  64  (20.0): [PMID:34624193] [10.1021/acs.jmedchem.1c00886]

Source