| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4562906
Max Phase: Preclinical
Molecular Formula: C25H21N3S
Molecular Weight: 395.53
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: c1ccc2c(c1)CC(NCc1c(-c3ccc4ccccc4c3)nc3sccn13)C2
Standard InChI: InChI=1S/C25H21N3S/c1-2-6-18-13-21(10-9-17(18)5-1)24-23(28-11-12-29-25(28)27-24)16-26-22-14-19-7-3-4-8-20(19)15-22/h1-13,22,26H,14-16H2
Standard InChI Key: KBGIJBPFYWJQPZ-UHFFFAOYSA-N
Associated Targets(Human)
Nuclear receptor subfamily 1 group I member 3 655 Activities
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: 395.53 | Molecular Weight (Monoisotopic): 395.1456 | AlogP: 5.47 | #Rotatable Bonds: 4 |
| Polar Surface Area: 29.33 | Molecular Species: BASE | HBA: 4 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 3 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: 9.50 | CX LogP: 5.41 | CX LogD: 3.33 |
| Aromatic Rings: 5 | Heavy Atoms: 29 | QED Weighted: 0.44 | Np Likeness Score: -1.24 |
References
| 1. Liang D, Li L, Lynch C, Mackowiak B, Hedrich WD, Ai Y, Yin Y, Heyward S, Xia M, Wang H, Xue F.. (2019) Human constitutive androstane receptor agonist DL5016: A novel sensitizer for cyclophosphamide-based chemotherapies., 179 [PMID:31247375] [10.1016/j.ejmech.2019.06.031] |
Source
Source(1):