ID: ALA512430
Chembl Id: CHEMBL512430
PubChem CID: 44574091
Max Phase: Preclinical
Molecular Formula: C22H17N3O4
Molecular Weight: 387.40
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CN1C(=O)C(=Cc2cn(C(=O)c3ccccc3)c3ccccc23)C(=O)N(C)C1=O
Standard InChI: InChI=1S/C22H17N3O4/c1-23-20(27)17(21(28)24(2)22(23)29)12-15-13-25(18-11-7-6-10-16(15)18)19(26)14-8-4-3-5-9-14/h3-13H,1-2H3
Standard InChI Key: QRCBPJCLMRARCH-UHFFFAOYSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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| 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 |
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
| Molecular Weight: 387.40 | Molecular Weight (Monoisotopic): 387.1219 | AlogP: 2.76 | #Rotatable Bonds: 2 |
| Polar Surface Area: 79.69 | Molecular Species: NEUTRAL | HBA: 5 | HBD: ┄ |
| #RO5 Violations: ┄ | HBA (Lipinski): 7 | HBD (Lipinski): ┄ | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: ┄ | CX LogP: 2.50 | CX LogD: 2.50 |
| Aromatic Rings: 3 | Heavy Atoms: 29 | QED Weighted: 0.50 | Np Likeness Score: -1.04 |
| 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] |
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