| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4450544
Max Phase: Preclinical
Molecular Formula: C34H46FN5O2
Molecular Weight: 575.77
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CN(CCCNC(=O)NCCCOc1ccc(CN2CCCCC2)cc1)CCC(c1ccc(F)cc1)c1ccccn1
Standard InChI: InChI=1S/C34H46FN5O2/c1-39(25-18-32(33-9-3-4-19-36-33)29-12-14-30(35)15-13-29)22-7-20-37-34(41)38-21-8-26-42-31-16-10-28(11-17-31)27-40-23-5-2-6-24-40/h3-4,9-17,19,32H,2,5-8,18,20-27H2,1H3,(H2,37,38,41)
Standard InChI Key: GVRSVJAJIIAOTJ-UHFFFAOYSA-N
Associated Targets(non-human)
Histamine H2 receptor 1693 Activities
Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Unknown | Topical: No | First In Class: No | Black Box: No |
| Chirality: No | Availability: No | Prodrug: No |
Drug Indications
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
Properties
| Molecular Weight: 575.77 | Molecular Weight (Monoisotopic): 575.3636 | AlogP: 5.82 | #Rotatable Bonds: 16 |
| Polar Surface Area: 69.73 | Molecular Species: BASE | HBA: 5 | HBD: 2 |
| #RO5 Violations: 2 | HBA (Lipinski): 7 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: | CX Basic pKa: 9.62 | CX LogP: 4.59 | CX LogD: 1.02 |
| Aromatic Rings: 3 | Heavy Atoms: 42 | QED Weighted: 0.21 | Np Likeness Score: -1.44 |
References
| 1. Zhou J, Jiang X, He S, Jiang H, Feng F, Liu W, Qu W, Sun H.. (2019) Rational Design of Multitarget-Directed Ligands: Strategies and Emerging Paradigms., 62 (20): [PMID:31082225] [10.1021/acs.jmedchem.9b00017] |
Source
Source(1):