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ID: ALA141494
Max Phase: Preclinical
Molecular Formula: C21H25N5OS
Molecular Weight: 395.53
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(NCCCCN1CCN(c2nsc3ccccc23)CC1)c1ccncc1
Standard InChI: InChI=1S/C21H25N5OS/c27-21(17-7-10-22-11-8-17)23-9-3-4-12-25-13-15-26(16-14-25)20-18-5-1-2-6-19(18)28-24-20/h1-2,5-8,10-11H,3-4,9,12-16H2,(H,23,27)
Standard InChI Key: LEBIUZBOHXBTBZ-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: 395.53 | Molecular Weight (Monoisotopic): 395.1780 | AlogP: 3.02 | #Rotatable Bonds: 7 |
| Polar Surface Area: 61.36 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 7.75 | CX LogP: 2.82 | CX LogD: 2.31 |
| Aromatic Rings: 3 | Heavy Atoms: 28 | QED Weighted: 0.62 | Np Likeness Score: -1.81 |
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):