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ID: ALA4115499
Max Phase: Preclinical
Molecular Formula: C17H18ClN3O2
Molecular Weight: 331.80
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: C[C@@H]1CNC[C@H](c2ccc(NC(=O)c3ccc(Cl)nc3)cc2)O1
Standard InChI: InChI=1S/C17H18ClN3O2/c1-11-8-19-10-15(23-11)12-2-5-14(6-3-12)21-17(22)13-4-7-16(18)20-9-13/h2-7,9,11,15,19H,8,10H2,1H3,(H,21,22)/t11-,15-/m1/s1
Standard InChI Key: HGVSDFUEWUFYSN-IAQYHMDHSA-N
Associated Targets(non-human)
Trace amine-associated receptor 1 1619 Activities
Trace amine-associated receptor 1 899 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: 331.80 | Molecular Weight (Monoisotopic): 331.1088 | AlogP: 3.04 | #Rotatable Bonds: 3 |
| Polar Surface Area: 63.25 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 8.26 | CX LogP: 2.49 | CX LogD: 1.57 |
| Aromatic Rings: 2 | Heavy Atoms: 23 | QED Weighted: 0.85 | Np Likeness Score: -1.08 |
References
| 1. (2016) Substituted benzamides, |
Source
Source(1):