| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA1083872
Max Phase: Preclinical
Molecular Formula: C37H45N5O2S
Molecular Weight: 623.87
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1ccc2cc(C(=O)NC3(C(=O)N[C@@H](CCCN4CCN(Cc5ccncc5)CC4)Cc4ccccc4)CCCC3)sc2c1
Standard InChI: InChI=1S/C37H45N5O2S/c1-28-11-12-31-26-34(45-33(31)24-28)35(43)40-37(15-5-6-16-37)36(44)39-32(25-29-8-3-2-4-9-29)10-7-19-41-20-22-42(23-21-41)27-30-13-17-38-18-14-30/h2-4,8-9,11-14,17-18,24,26,32H,5-7,10,15-16,19-23,25,27H2,1H3,(H,39,44)(H,40,43)/t32-/m0/s1
Standard InChI Key: VGAVDTDGDWNIPB-YTTGMZPUSA-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: 623.87 | Molecular Weight (Monoisotopic): 623.3294 | AlogP: 5.97 | #Rotatable Bonds: 12 |
| Polar Surface Area: 77.57 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 2 |
| #RO5 Violations: 2 | HBA (Lipinski): 7 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: | CX Basic pKa: 7.95 | CX LogP: 6.07 | CX LogD: 5.41 |
| Aromatic Rings: 4 | Heavy Atoms: 45 | QED Weighted: 0.20 | Np Likeness Score: -1.12 |
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):