| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5079591
Max Phase: Preclinical
Molecular Formula: C9H13NOS
Molecular Weight: 183.28
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: NCC[C@@H]1OCCc2ccsc21
Standard InChI: InChI=1S/C9H13NOS/c10-4-1-8-9-7(2-5-11-8)3-6-12-9/h3,6,8H,1-2,4-5,10H2/t8-/m0/s1
Standard InChI Key: JXUCWBWBFKYBEM-QMMMGPOBSA-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: 183.28 | Molecular Weight (Monoisotopic): 183.0718 | AlogP: 1.71 | #Rotatable Bonds: 2 |
| Polar Surface Area: 35.25 | Molecular Species: BASE | HBA: 3 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 2 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 9.97 | CX LogP: 1.12 | CX LogD: -1.32 |
| Aromatic Rings: 1 | Heavy Atoms: 12 | QED Weighted: 0.76 | Np Likeness Score: -0.50 |
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):