| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4638742
Max Phase: Preclinical
Molecular Formula: C27H37N7O2
Molecular Weight: 491.64
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CNc1ccccc1C(=O)NCCN/C(=N\C#N)NCCCOc1cccc(CN2CCCCC2)c1
Standard InChI: InChI=1S/C27H37N7O2/c1-29-25-12-4-3-11-24(25)26(35)30-14-15-32-27(33-21-28)31-13-8-18-36-23-10-7-9-22(19-23)20-34-16-5-2-6-17-34/h3-4,7,9-12,19,29H,2,5-6,8,13-18,20H2,1H3,(H,30,35)(H2,31,32,33)
Standard InChI Key: DRZSDLVZXSCGEI-UHFFFAOYSA-N
Associated Targets(non-human)
Histamine H2 receptor 143 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: 491.64 | Molecular Weight (Monoisotopic): 491.3009 | AlogP: 2.93 | #Rotatable Bonds: 12 |
| Polar Surface Area: 113.81 | Molecular Species: BASE | HBA: 6 | HBD: 4 |
| #RO5 Violations: 0 | HBA (Lipinski): 9 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 8.74 | CX LogP: 3.02 | CX LogD: 1.66 |
| Aromatic Rings: 2 | Heavy Atoms: 36 | QED Weighted: 0.16 | Np Likeness Score: -1.36 |
References
| 1. Biselli S, Alencastre I, Tropmann K, Erdmann D, Chen M, Littmann T, Maia AF, Gomez-Lazaro M, Tanaka M, Ozawa T, Keller M, Lamghari M, Buschauer A, Bernhardt G.. (2020) Fluorescent H2 Receptor Squaramide-Type Antagonists: Synthesis, Characterization, and Applications., 11 (8): [PMID:32832018] [10.1021/acsmedchemlett.0c00033] |
Source
Source(1):