| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA511397
Max Phase: Preclinical
Molecular Formula: C22H16ClN3O4
Molecular Weight: 421.84
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CN1C(=O)C(=Cc2cn(C(=O)c3ccc(Cl)cc3)c3ccccc23)C(=O)N(C)C1=O
Standard InChI: InChI=1S/C22H16ClN3O4/c1-24-20(28)17(21(29)25(2)22(24)30)11-14-12-26(18-6-4-3-5-16(14)18)19(27)13-7-9-15(23)10-8-13/h3-12H,1-2H3
Standard InChI Key: SYQNVQVOMHJJBW-UHFFFAOYSA-N
Associated Targets(Human)
RXF 393 41971 Activities
Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Small molecule | 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: 421.84 | Molecular Weight (Monoisotopic): 421.0829 | AlogP: 3.42 | #Rotatable Bonds: 2 |
| Polar Surface Area: 79.69 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 3.11 | CX LogD: 3.11 |
| Aromatic Rings: 3 | Heavy Atoms: 30 | QED Weighted: 0.47 | Np Likeness Score: -1.23 |
References
| 1. Singh P, Kaur M, Verma P.. (2009) Design, synthesis and anticancer activities of hybrids of indole and barbituric acids--identification of highly promising leads., 19 (11): [PMID:19398334] [10.1016/j.bmcl.2009.04.014] |
Source
Source(1):