Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
---|
ID: ALA5285446
Max Phase: Preclinical
Molecular Formula: C50H58N4O2
Molecular Weight: 747.04
Associated Items:
ID: ALA5285446
Max Phase: Preclinical
Molecular Formula: C50H58N4O2
Molecular Weight: 747.04
Associated Items:
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
Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
---|
Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
Molecule Type: | Topical: No | First In Class: No | Black Box: No |
Chirality: No | Availability: No | Prodrug: No |
MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
---|
Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
---|
Molecular Weight: 747.04 | Molecular Weight (Monoisotopic): 746.4560 | AlogP: 9.80 | #Rotatable Bonds: 14 |
Polar Surface Area: 64.68 | Molecular Species: BASE | HBA: 4 | HBD: 2 |
#RO5 Violations: 2 | HBA (Lipinski): 6 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 2 |
CX Acidic pKa: 13.89 | CX Basic pKa: 9.47 | CX LogP: 8.96 | CX LogD: 5.41 |
Aromatic Rings: 5 | Heavy Atoms: 56 | QED Weighted: 0.12 | Np Likeness Score: -0.52 |
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(1):