| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA1083974
Max Phase: Preclinical
Molecular Formula: C21H34ClN3O2
Molecular Weight: 359.51
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cl.N[C@@H](CCC(=O)N1CCN(CC2CCOCC2)CC1)Cc1ccccc1
Standard InChI: InChI=1S/C21H33N3O2.ClH/c22-20(16-18-4-2-1-3-5-18)6-7-21(25)24-12-10-23(11-13-24)17-19-8-14-26-15-9-19;/h1-5,19-20H,6-17,22H2;1H/t20-;/m0./s1
Standard InChI Key: UROQTVCYJTZFSA-BDQAORGHSA-N
Associated Targets(Human)
Neurokinin 2 receptor 3341 Activities
Associated Targets(non-human)
Neurokinin 2 receptor 349 Activities
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Cavia porcellus 23802 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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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: 359.51 | Molecular Weight (Monoisotopic): 359.2573 | AlogP: 1.91 | #Rotatable Bonds: 7 |
| Polar Surface Area: 58.80 | Molecular Species: BASE | HBA: 4 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 9.83 | CX LogP: 1.36 | CX LogD: -1.72 |
| Aromatic Rings: 1 | Heavy Atoms: 26 | QED Weighted: 0.81 | Np Likeness Score: -0.82 |
References
| 1. Fattori D, Porcelloni M, D'Andrea P, Catalioto RM, Ettorre A, Giuliani S, Marastoni E, Mauro S, Meini S, Rossi C, Altamura M, Maggi CA.. (2010) Structure-activity relationships of 6-methyl-benzo[b]thiophene-2-carboxylic acid (1-[(S)-1-benzyl-4-[4-(tetrahydropyran-4-ylmethyl)piperazin-1-yl]butylcarbamoyl]cyclopentyl)amide, potent antagonist of the neurokinin-2 receptor., 53 (10): [PMID:20408549] [10.1021/jm100176s] |
Source
Source(1):