ID: ALA461462
Max Phase: Preclinical
Molecular Formula: C18H15N3OS
Molecular Weight: 321.41
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: NCCc1c2c(c3nccc4c3c1Nc1ccccc1-4)OCS2
Standard InChI: InChI=1S/C18H15N3OS/c19-7-5-12-15-14-11(10-3-1-2-4-13(10)21-15)6-8-20-16(14)17-18(12)23-9-22-17/h1-4,6,8,21H,5,7,9,19H2
Standard InChI Key: TWEAHXLHBWIDGZ-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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| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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| Natural Product: Yes | 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 |
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| Molecular Weight: 321.41 | Molecular Weight (Monoisotopic): 321.0936 | AlogP: 3.90 | #Rotatable Bonds: 2 |
| Polar Surface Area: 60.17 | Molecular Species: BASE | HBA: 5 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 9.66 | CX LogP: 2.60 | CX LogD: 0.41 |
| Aromatic Rings: 3 | Heavy Atoms: 23 | QED Weighted: 0.59 | Np Likeness Score: 0.36 |
| 1. Clement JA, Kitagaki J, Yang Y, Saucedo CJ, O'Keefe BR, Weissman AM, McKee TC, McMahon JB.. (2008) Discovery of new pyridoacridine alkaloids from Lissoclinum cf. badium that inhibit the ubiquitin ligase activity of Hdm2 and stabilize p53., 16 (23): [PMID:18977148] [10.1016/j.bmc.2008.10.024] |
Source(1):
