| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA4102503
Max Phase: Preclinical
Molecular Formula: C11H19Cl2N5O2
Molecular Weight: 251.29
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1ccc(C/N=C(\N)N=C(N)N)cc1OC.Cl.Cl
Standard InChI: InChI=1S/C11H17N5O2.2ClH/c1-17-8-4-3-7(5-9(8)18-2)6-15-11(14)16-10(12)13;;/h3-5H,6H2,1-2H3,(H6,12,13,14,15,16);2*1H
Standard InChI Key: OFTYFZGBIAJGOG-UHFFFAOYSA-N
Associated Targets(Human)
Trace amine-associated receptor 1 1397 Activities
Associated Targets(non-human)
Trace amine-associated receptor 1 1619 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Trace amine-associated receptor 5 41 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Small molecule | 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 |
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Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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Properties
| Molecular Weight: 251.29 | Molecular Weight (Monoisotopic): 251.1382 | AlogP: -0.21 | #Rotatable Bonds: 4 |
| Polar Surface Area: 121.24 | Molecular Species: BASE | HBA: 3 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 6 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: 11.04 | CX LogP: -0.26 | CX LogD: -3.65 |
| Aromatic Rings: 1 | Heavy Atoms: 18 | QED Weighted: 0.50 | Np Likeness Score: -0.01 |
References
| 1. Tonelli M, Espinoza S, Gainetdinov RR, Cichero E.. (2017) Novel biguanide-based derivatives scouted as TAAR1 agonists: Synthesis, biological evaluation, ADME prediction and molecular docking studies., 127 [PMID:27823885] [10.1016/j.ejmech.2016.10.058] |
Source
Source(1):