| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA1083876
Max Phase: Preclinical
Molecular Formula: C35H44N6O2S
Molecular Weight: 612.84
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1ccc2cc(C(=O)NC3(C(=O)N[C@@H](CCCN4CCN(Cc5c[nH]cn5)CC4)Cc4ccccc4)CCCC3)sc2c1
Standard InChI: InChI=1S/C35H44N6O2S/c1-26-11-12-28-22-32(44-31(28)20-26)33(42)39-35(13-5-6-14-35)34(43)38-29(21-27-8-3-2-4-9-27)10-7-15-40-16-18-41(19-17-40)24-30-23-36-25-37-30/h2-4,8-9,11-12,20,22-23,25,29H,5-7,10,13-19,21,24H2,1H3,(H,36,37)(H,38,43)(H,39,42)/t29-/m0/s1
Standard InChI Key: JPQXHCVMHRKCDV-LJAQVGFWSA-N
Associated Targets(Human)
Neurokinin 2 receptor 3341 Activities
Associated Targets(non-human)
Neurokinin 2 receptor 349 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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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 |
|---|
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: 612.84 | Molecular Weight (Monoisotopic): 612.3246 | AlogP: 5.30 | #Rotatable Bonds: 12 |
| Polar Surface Area: 93.36 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 3 |
| #RO5 Violations: 2 | HBA (Lipinski): 8 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 12.90 | CX Basic pKa: 7.86 | CX LogP: 5.25 | CX LogD: 4.65 |
| Aromatic Rings: 4 | Heavy Atoms: 44 | QED Weighted: 0.20 | Np Likeness Score: -1.08 |
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):