| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA4860070
Max Phase: Preclinical
Molecular Formula: C29H23FN2O2S
Molecular Weight: 482.58
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: Cc1nc(-c2cccc(F)c2O)n(CCc2ccccc2)c(=O)c1-c1ccc(-c2ccccc2)s1
Standard InChI: InChI=1S/C29H23FN2O2S/c1-19-26(25-16-15-24(35-25)21-11-6-3-7-12-21)29(34)32(18-17-20-9-4-2-5-10-20)28(31-19)22-13-8-14-23(30)27(22)33/h2-16,33H,17-18H2,1H3
Standard InChI Key: TUXVJNGWRQKZGH-UHFFFAOYSA-N
Associated Targets(Human)
NR1I2 Tchem Pregnane X receptor (6667 Activities)
CASR Tclin Calcium sensing receptor (766 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: Unknown | 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: 482.58 | Molecular Weight (Monoisotopic): 482.1464 | AlogP: 6.70 | #Rotatable Bonds: 6 |
| Polar Surface Area: 55.12 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 7.70 | CX Basic pKa: | CX LogP: 6.85 | CX LogD: 6.67 |
| Aromatic Rings: 5 | Heavy Atoms: 35 | QED Weighted: 0.29 | Np Likeness Score: -0.74 |
References
| 1. Ramanjulu JM, Williams SP, Lakdawala AS, DeMartino MP, Lan Y, Marquis RW.. (2021) Overcoming the Pregnane X Receptor Liability: Rational Design to Eliminate PXR-Mediated CYP Induction., 12 (9.0): [PMID:34531948] [10.1021/acsmedchemlett.1c00187] |
Source
Source(1):