| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA1083857
Max Phase: Preclinical
Molecular Formula: C34H45N3O3S
Molecular Weight: 575.82
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1ccc2cc(C(=O)NC3(C(=O)N[C@@H](CCCN4CCC(CCO)CC4)Cc4ccccc4)CCCC3)sc2c1
Standard InChI: InChI=1S/C34H45N3O3S/c1-25-11-12-28-24-31(41-30(28)22-25)32(39)36-34(16-5-6-17-34)33(40)35-29(23-27-8-3-2-4-9-27)10-7-18-37-19-13-26(14-20-37)15-21-38/h2-4,8-9,11-12,22,24,26,29,38H,5-7,10,13-21,23H2,1H3,(H,35,40)(H,36,39)/t29-/m0/s1
Standard InChI Key: PKQKGYRSRSCTSK-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 |
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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: 575.82 | Molecular Weight (Monoisotopic): 575.3182 | AlogP: 5.85 | #Rotatable Bonds: 12 |
| Polar Surface Area: 81.67 | Molecular Species: BASE | HBA: 5 | HBD: 3 |
| #RO5 Violations: 2 | HBA (Lipinski): 6 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: | CX Basic pKa: 9.48 | CX LogP: 5.86 | CX LogD: 3.79 |
| Aromatic Rings: 3 | Heavy Atoms: 41 | QED Weighted: 0.25 | Np Likeness Score: -0.80 |
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):