| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA38243
Max Phase: Preclinical
Molecular Formula: C23H22N2O4S
Molecular Weight: 422.51
Molecule Type: Small molecule
Associated Items:
Representations
Synonyms (1): UK-73093
Synonyms from Alternative Forms(1):
Canonical SMILES: Cc1ccc(S(=O)(=O)NCCNC2(c3ccccc3)OC(=O)c3ccccc32)cc1
Standard InChI: InChI=1S/C23H22N2O4S/c1-17-11-13-19(14-12-17)30(27,28)25-16-15-24-23(18-7-3-2-4-8-18)21-10-6-5-9-20(21)22(26)29-23/h2-14,24-25H,15-16H2,1H3
Standard InChI Key: DAJOKVSLVAAJLL-UHFFFAOYSA-N
Associated Targets(Human)
NTSR2 Tchem Neurotensin receptor (16 Activities)
Associated Targets(non-human)
N1E-115 (121 Activities)
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Ntsr1 Neurotensin receptor 1 (48 Activities)
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Ntsr1 Neurotensin receptor 1 (196 Activities)
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Rattus norvegicus (775804 Activities)
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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: 422.51 | Molecular Weight (Monoisotopic): 422.1300 | AlogP: 2.93 | #Rotatable Bonds: 7 |
| Polar Surface Area: 84.50 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 10.40 | CX Basic pKa: 1.57 | CX LogP: 4.59 | CX LogD: 4.59 |
| Aromatic Rings: 3 | Heavy Atoms: 30 | QED Weighted: 0.45 | Np Likeness Score: -0.48 |
References
| 1. Snider R, Pereira DA, Longo KP, Davidson RE, Vinick FJ, Laitinen K, Genc-Sehitoglu E, Crawley JN. (1992) UK-73,093: A non-peptide neurotensin receptor antagonist, 2 (12): [10.1016/S0960-894X(00)80423-0] |
Source
Source(1):