| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA4851971
Max Phase: Preclinical
Molecular Formula: C23H20FN3O2S
Molecular Weight: 421.50
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: Cc1ncc(-c2c(C)nc(-c3cccc(F)c3O)n(CCc3ccccc3)c2=O)s1
Standard InChI: InChI=1S/C23H20FN3O2S/c1-14-20(19-13-25-15(2)30-19)23(29)27(12-11-16-7-4-3-5-8-16)22(26-14)17-9-6-10-18(24)21(17)28/h3-10,13,28H,11-12H2,1-2H3
Standard InChI Key: CZDCIUAZFSKXPK-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 |
|---|
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: 421.50 | Molecular Weight (Monoisotopic): 421.1260 | AlogP: 4.74 | #Rotatable Bonds: 5 |
| Polar Surface Area: 68.01 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 7.70 | CX Basic pKa: 0.75 | CX LogP: 4.21 | CX LogD: 4.03 |
| Aromatic Rings: 4 | Heavy Atoms: 30 | QED Weighted: 0.51 | Np Likeness Score: -0.95 |
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):