| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA2431132
Max Phase: Preclinical
Molecular Formula: C23H26N4O4S
Molecular Weight: 454.55
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1cc2nc(C3CC3)nc(N3CCN(S(=O)(=O)c4ccccc4)CC3)c2cc1OC
Standard InChI: InChI=1S/C23H26N4O4S/c1-30-20-14-18-19(15-21(20)31-2)24-22(16-8-9-16)25-23(18)26-10-12-27(13-11-26)32(28,29)17-6-4-3-5-7-17/h3-7,14-16H,8-13H2,1-2H3
Standard InChI Key: MHFYXZJTMQZPBR-UHFFFAOYSA-N
Associated Targets(Human)
Neurotensin receptor 1 1525 Activities
Neurotensin receptor 2 296 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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G-protein coupled receptor 35 2643 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: 454.55 | Molecular Weight (Monoisotopic): 454.1675 | AlogP: 3.04 | #Rotatable Bonds: 6 |
| Polar Surface Area: 84.86 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 5.90 | CX LogP: 3.86 | CX LogD: 3.84 |
| Aromatic Rings: 3 | Heavy Atoms: 32 | QED Weighted: 0.57 | Np Likeness Score: -1.43 |
References
| 1. Peddibhotla S, Hedrick MP, Hershberger P, Maloney PR, Li Y, Milewski M, Gosalia P, Gray W, Mehta A, Sugarman E, Hood B, Suyama E, Nguyen K, Heynen-Genel S, Vasile S, Salaniwal S, Stonich D, Su Y, Mangravita-Novo A, Vicchiarelli M, Roth GP, Smith LH, Chung TD, Hanson GR, Thomas JB, Caron MG, Barak LS, Pinkerton AB.. (2013) Discovery of ML314, a Brain Penetrant Non-Peptidic β-Arrestin Biased Agonist of the Neurotensin NTR1 Receptor., 4 (9): [PMID:24611085] [10.1021/ml400176n] |
Source
Source(1):