ID: ALA4440241
Chembl Id: CHEMBL4440241
Cas Number: 120161-06-0
PubChem CID: 6991896
Max Phase: Preclinical
Molecular Formula: C11H13N3
Molecular Weight: 187.25
Molecule Type: Unknown
Associated Items:
Canonical SMILES: c1ccc2[nH]c(N3CCCC3)nc2c1
Standard InChI: InChI=1S/C11H13N3/c1-2-6-10-9(5-1)12-11(13-10)14-7-3-4-8-14/h1-2,5-6H,3-4,7-8H2,(H,12,13)
Standard InChI Key: RXWCRIKVVODMRG-UHFFFAOYSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| 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: Unknown | 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: 187.25 | Molecular Weight (Monoisotopic): 187.1109 | AlogP: 2.16 | #Rotatable Bonds: 1 |
| Polar Surface Area: 31.92 | Molecular Species: NEUTRAL | HBA: 2 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 3 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 12.30 | CX Basic pKa: 6.15 | CX LogP: 2.46 | CX LogD: 2.43 |
| Aromatic Rings: 2 | Heavy Atoms: 14 | QED Weighted: 0.74 | Np Likeness Score: -1.64 |
| 1. Sharma S, Hopkins CR.. (2019) Review of Transient Receptor Potential Canonical (TRPC5) Channel Modulators and Diseases., 62 (17): [PMID:30943030] [10.1021/acs.jmedchem.8b01954] |
Source(1):
