| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA466450
Max Phase: Preclinical
Molecular Formula: C20H13N3O4
Molecular Weight: 359.34
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C1NC(=O)C(=Cc2cn(C(=O)c3ccccc3)c3ccccc23)C(=O)N1
Standard InChI: InChI=1S/C20H13N3O4/c24-17-15(18(25)22-20(27)21-17)10-13-11-23(16-9-5-4-8-14(13)16)19(26)12-6-2-1-3-7-12/h1-11H,(H2,21,22,24,25,27)
Standard InChI Key: OZFWSCCMUQLBRR-UHFFFAOYSA-N
Associated Targets(Human)
RXF 393 41971 Activities
UO-31 46270 Activities
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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 |
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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: 359.34 | Molecular Weight (Monoisotopic): 359.0906 | AlogP: 2.08 | #Rotatable Bonds: 2 |
| Polar Surface Area: 97.27 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 6.83 | CX Basic pKa: | CX LogP: 2.06 | CX LogD: 1.40 |
| Aromatic Rings: 3 | Heavy Atoms: 27 | QED Weighted: 0.54 | Np Likeness Score: -0.88 |
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):