| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4516382
Max Phase: Preclinical
Molecular Formula: C21H18Cl3N3S
Molecular Weight: 450.82
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: Cc1cn2c(CNCCc3ccc(Cl)c(Cl)c3)c(-c3ccc(Cl)cc3)nc2s1
Standard InChI: InChI=1S/C21H18Cl3N3S/c1-13-12-27-19(11-25-9-8-14-2-7-17(23)18(24)10-14)20(26-21(27)28-13)15-3-5-16(22)6-4-15/h2-7,10,12,25H,8-9,11H2,1H3
Standard InChI Key: JVWJNIUINFFTGD-UHFFFAOYSA-N
Associated Targets(Human)
Nuclear receptor subfamily 1 group I member 3 655 Activities
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: 450.82 | Molecular Weight (Monoisotopic): 449.0287 | AlogP: 6.66 | #Rotatable Bonds: 6 |
| 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: 9.45 | CX LogP: 6.78 | CX LogD: 4.75 |
| Aromatic Rings: 4 | Heavy Atoms: 28 | QED Weighted: 0.33 | Np Likeness Score: -1.59 |
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):