| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA142456
Max Phase: Preclinical
Molecular Formula: C24H27N5OS
Molecular Weight: 433.58
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(NCCCCN1CCN(c2nsc3ccccc23)CC1)c1c[nH]c2ccccc12
Standard InChI: InChI=1S/C24H27N5OS/c30-24(20-17-26-21-9-3-1-7-18(20)21)25-11-5-6-12-28-13-15-29(16-14-28)23-19-8-2-4-10-22(19)31-27-23/h1-4,7-10,17,26H,5-6,11-16H2,(H,25,30)
Standard InChI Key: NTTCFOLAAJRIDE-UHFFFAOYSA-N
Associated Targets(non-human)
Dopamine D2 receptor 252 Activities
Serotonin 2 (5-HT2) receptor 200 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Serotonin 1a (5-HT1a) receptor 193 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Dopamine D2 receptor/Serotonin 2 (5-HT2) receptor 105 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Mus musculus 284745 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
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 |
|---|
Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
Properties
| Molecular Weight: 433.58 | Molecular Weight (Monoisotopic): 433.1936 | AlogP: 4.11 | #Rotatable Bonds: 7 |
| Polar Surface Area: 64.26 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 13.17 | CX Basic pKa: 7.75 | CX LogP: 4.14 | CX LogD: 3.63 |
| Aromatic Rings: 4 | Heavy Atoms: 31 | QED Weighted: 0.43 | Np Likeness Score: -1.55 |
References
| 1. Norman MH, Navas F, Thompson JB, Rigdon GC.. (1996) Synthesis and evaluation of heterocyclic carboxamides as potential antipsychotic agents., 39 (24): [PMID:8941382] [10.1021/jm9603375] |
Source
Source(1):