| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA1083561
Max Phase: Preclinical
Molecular Formula: C38H50N4O3
Molecular Weight: 610.84
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(NC1(C(=O)N[C@@H](CCCN2CCN(CC3CCOCC3)CC2)Cc2ccccc2)CCCC1)c1ccc2ccccc2c1
Standard InChI: InChI=1S/C38H50N4O3/c43-36(34-15-14-32-11-4-5-12-33(32)28-34)40-38(18-6-7-19-38)37(44)39-35(27-30-9-2-1-3-10-30)13-8-20-41-21-23-42(24-22-41)29-31-16-25-45-26-17-31/h1-5,9-12,14-15,28,31,35H,6-8,13,16-27,29H2,(H,39,44)(H,40,43)/t35-/m0/s1
Standard InChI Key: ZXRIWIVIXXWDGK-DHUJRADRSA-N
Associated Targets(Human)
Caco-2 12174 Activities
Neurokinin 2 receptor 3341 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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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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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: 610.84 | Molecular Weight (Monoisotopic): 610.3883 | AlogP: 5.43 | #Rotatable Bonds: 12 |
| Polar Surface Area: 73.91 | Molecular Species: BASE | HBA: 5 | HBD: 2 |
| #RO5 Violations: 2 | HBA (Lipinski): 7 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: | CX Basic pKa: 8.82 | CX LogP: 5.45 | CX LogD: 4.02 |
| Aromatic Rings: 3 | Heavy Atoms: 45 | QED Weighted: 0.29 | Np Likeness Score: -0.74 |
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):