| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5276441
Max Phase: Preclinical
Molecular Formula: C21H29N5O2S
Molecular Weight: 415.56
Associated Items:
Representations
Canonical SMILES: CN(C)Cc1ccc(CSCCNc2nonc2NCCCc2ccccc2)o1
Standard InChI: InChI=1S/C21H29N5O2S/c1-26(2)15-18-10-11-19(27-18)16-29-14-13-23-21-20(24-28-25-21)22-12-6-9-17-7-4-3-5-8-17/h3-5,7-8,10-11H,6,9,12-16H2,1-2H3,(H,22,24)(H,23,25)
Standard InChI Key: CZAOGQZBUXBQHJ-UHFFFAOYSA-N
Associated Targets(Human)
HRH2 Tclin Histamine H2 receptor (5428 Activities)
Molecule Features
| 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 |
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: 415.56 | Molecular Weight (Monoisotopic): 415.2042 | AlogP: 4.11 | #Rotatable Bonds: 13 |
| Polar Surface Area: 79.36 | Molecular Species: NEUTRAL | HBA: 8 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 12.21 | CX Basic pKa: 7.80 | CX LogP: 3.33 | CX LogD: 2.79 |
| Aromatic Rings: 3 | Heavy Atoms: 29 | QED Weighted: 0.40 | Np Likeness Score: -1.40 |
References
| 1. Mancini RS, Barden CJ, Weaver DF, Reed MA.. (2021) Furazans in Medicinal Chemistry., 64 (4.0): [PMID:33569941] [10.1021/acs.jmedchem.0c01901] |
Source
Source(1):