| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5088853
Max Phase: Preclinical
Molecular Formula: C12H17NOS
Molecular Weight: 223.34
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: c1cc2c(s1)[C@H](CN1CCCC1)OCC2
Standard InChI: InChI=1S/C12H17NOS/c1-2-6-13(5-1)9-11-12-10(3-7-14-11)4-8-15-12/h4,8,11H,1-3,5-7,9H2/t11-/m0/s1
Standard InChI Key: FWJXTGZOPGGPFU-NSHDSACASA-N
Associated Targets(Human)
Trace amine-associated receptor 1 1397 Activities
Molecule Features
| 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 |
Drug Indications
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
Properties
| Molecular Weight: 223.34 | Molecular Weight (Monoisotopic): 223.1031 | AlogP: 2.46 | #Rotatable Bonds: 2 |
| Polar Surface Area: 12.47 | Molecular Species: BASE | HBA: 3 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 2 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 8.75 | CX LogP: 2.29 | CX LogD: 0.92 |
| Aromatic Rings: 1 | Heavy Atoms: 15 | QED Weighted: 0.76 | Np Likeness Score: -1.28 |
References
| 1. Heffernan MLR, Herman LW, Brown S, Jones PG, Shao L, Hewitt MC, Campbell JE, Dedic N, Hopkins SC, Koblan KS, Xie L.. (2022) Ulotaront: A TAAR1 Agonist for the Treatment of Schizophrenia., 13 (1.0): [PMID:35047111] [10.1021/acsmedchemlett.1c00527] |
Source
Source(1):