| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA1084163
Max Phase: Preclinical
Molecular Formula: C33H44N4O4S2
Molecular Weight: 624.87
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCS(=O)(=O)N1CCN(CCC[C@@H](Cc2ccccc2)NC(=O)C2(NC(=O)c3cc4ccc(C)cc4s3)CCCC2)CC1
Standard InChI: InChI=1S/C33H44N4O4S2/c1-3-43(40,41)37-20-18-36(19-21-37)17-9-12-28(23-26-10-5-4-6-11-26)34-32(39)33(15-7-8-16-33)35-31(38)30-24-27-14-13-25(2)22-29(27)42-30/h4-6,10-11,13-14,22,24,28H,3,7-9,12,15-21,23H2,1-2H3,(H,34,39)(H,35,38)/t28-/m0/s1
Standard InChI Key: XAIGFVDZYHHXQT-NDEPHWFRSA-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: 624.87 | Molecular Weight (Monoisotopic): 624.2804 | AlogP: 4.73 | #Rotatable Bonds: 12 |
| Polar Surface Area: 98.82 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 2 |
| #RO5 Violations: 1 | HBA (Lipinski): 8 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: 6.75 | CX LogP: 4.79 | CX LogD: 4.71 |
| Aromatic Rings: 3 | Heavy Atoms: 43 | QED Weighted: 0.30 | Np Likeness Score: -1.35 |
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):