| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4584424
Max Phase: Preclinical
Molecular Formula: C29H21N3O3
Molecular Weight: 459.51
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: C(=N/OCc1ccc(Oc2ccccc2)cc1)\c1c(-c2ccc3ccccc3c2)nc2occn12
Standard InChI: InChI=1S/C29H21N3O3/c1-2-8-25(9-3-1)35-26-14-10-21(11-15-26)20-34-30-19-27-28(31-29-32(27)16-17-33-29)24-13-12-22-6-4-5-7-23(22)18-24/h1-19H,20H2/b30-19+
Standard InChI Key: DLFKZTMLENBWIB-NDZAJKAJSA-N
Associated Targets(Human)
Nuclear receptor subfamily 1 group I member 3 655 Activities
HepG2 196354 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Pregnane X receptor 6667 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 |
|---|
Properties
| Molecular Weight: 459.51 | Molecular Weight (Monoisotopic): 459.1583 | AlogP: 7.09 | #Rotatable Bonds: 7 |
| Polar Surface Area: 61.26 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 0 |
| #RO5 Violations: 1 | HBA (Lipinski): 6 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: 1.24 | CX LogP: 6.34 | CX LogD: 6.34 |
| Aromatic Rings: 6 | Heavy Atoms: 35 | QED Weighted: 0.19 | Np Likeness Score: -0.75 |
References
| 1. Liang D, Li L, Lynch C, Diethelm-Varela B, Xia M, Xue F, Wang H.. (2019) DL5050, a Selective Agonist for the Human Constitutive Androstane Receptor., 10 (7): [PMID:31312405] [10.1021/acsmedchemlett.9b00079] |
Source
Source(1):