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ID: ALA2079013
Max Phase: Preclinical
Molecular Formula: C12H21N5
Molecular Weight: 235.34
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: N=C(N)NC(=N)NC12CC3CC(CC(C3)C1)C2
Standard InChI: InChI=1S/C12H21N5/c13-10(14)16-11(15)17-12-4-7-1-8(5-12)3-9(2-7)6-12/h7-9H,1-6H2,(H6,13,14,15,16,17)
Standard InChI Key: DZFJHDNHQUMWMX-UHFFFAOYSA-N
Associated Targets(Human)
Trace amine-associated receptor 1 1397 Activities
Associated Targets(non-human)
Trace amine-associated receptor 1 1619 Activities
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Trace amine-associated receptor 5 41 Activities
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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: 235.34 | Molecular Weight (Monoisotopic): 235.1797 | AlogP: 0.96 | #Rotatable Bonds: 1 |
| Polar Surface Area: 97.78 | Molecular Species: BASE | HBA: 2 | HBD: 5 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 6 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: 12.18 | CX LogP: 0.91 | CX LogD: -3.71 |
| Aromatic Rings: 0 | Heavy Atoms: 17 | QED Weighted: 0.35 | Np Likeness Score: -0.25 |
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):