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ID: ALA143447
Max Phase: Preclinical
Molecular Formula: C21H26N6OS
Molecular Weight: 410.55
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Nc1cnccc1C(=O)NCCCCN1CCN(c2nsc3ccccc23)CC1
Standard InChI: InChI=1S/C21H26N6OS/c22-18-15-23-9-7-16(18)21(28)24-8-3-4-10-26-11-13-27(14-12-26)20-17-5-1-2-6-19(17)29-25-20/h1-2,5-7,9,15H,3-4,8,10-14,22H2,(H,24,28)
Standard InChI Key: JQKRQKUNQKFRTP-UHFFFAOYSA-N
Associated Targets(non-human)
Dopamine D2 receptor 252 Activities
Serotonin 2 (5-HT2) receptor 200 Activities
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Serotonin 1a (5-HT1a) receptor 193 Activities
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Dopamine D2 receptor/Serotonin 2 (5-HT2) receptor 105 Activities
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Mus musculus 284745 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: 410.55 | Molecular Weight (Monoisotopic): 410.1889 | AlogP: 2.61 | #Rotatable Bonds: 7 |
| Polar Surface Area: 87.38 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 7.75 | CX LogP: 2.64 | CX LogD: 2.13 |
| Aromatic Rings: 3 | Heavy Atoms: 29 | QED Weighted: 0.58 | Np Likeness Score: -1.73 |
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):