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ID: ALA4859029
Max Phase: Preclinical
Molecular Formula: C24H21FN2O2S
Molecular Weight: 420.51
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: Cc1ccc(-c2c(C)nc(-c3cccc(F)c3O)n(CCc3ccccc3)c2=O)s1
Standard InChI: InChI=1S/C24H21FN2O2S/c1-15-11-12-20(30-15)21-16(2)26-23(18-9-6-10-19(25)22(18)28)27(24(21)29)14-13-17-7-4-3-5-8-17/h3-12,28H,13-14H2,1-2H3
Standard InChI Key: FOSZTBOMAKNEAC-UHFFFAOYSA-N
Associated Targets(Human)
NR1I2 Tchem Pregnane X receptor (6667 Activities)
CASR Tclin Calcium sensing receptor (766 Activities)
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CYP3A4 Tclin Cytochrome P450 3A4 (53859 Activities)
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Associated Targets(non-human)
Casr Extracellular calcium-sensing receptor (3 Activities)
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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: 420.51 | Molecular Weight (Monoisotopic): 420.1308 | AlogP: 5.34 | #Rotatable Bonds: 5 |
| 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: 5.85 | CX LogD: 5.68 |
| Aromatic Rings: 4 | Heavy Atoms: 30 | QED Weighted: 0.47 | Np Likeness Score: -1.04 |
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):