| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA4076103
Max Phase: Preclinical
Molecular Formula: C10H17Cl2N5O
Molecular Weight: 221.26
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1ccc(C/N=C(\N)N=C(N)N)cc1.Cl.Cl
Standard InChI: InChI=1S/C10H15N5O.2ClH/c1-16-8-4-2-7(3-5-8)6-14-10(13)15-9(11)12;;/h2-5H,6H2,1H3,(H6,11,12,13,14,15);2*1H
Standard InChI Key: WXZPSZIQYUWBLS-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: 221.26 | Molecular Weight (Monoisotopic): 221.1277 | AlogP: 0.20 | #Rotatable Bonds: 3 |
| Polar Surface Area: 107.01 | Molecular Species: BASE | HBA: 3 | HBD: 5 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 6 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: 11.67 | CX LogP: 0.39 | CX LogD: -4.07 |
| Aromatic Rings: 1 | Heavy Atoms: 16 | QED Weighted: 0.37 | Np Likeness Score: -0.29 |
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):