ID: ALA353741
Chembl Id: CHEMBL353741
PubChem CID: 44176961
Max Phase: Preclinical
Molecular Formula: C15H13ClO3
Molecular Weight: 276.72
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CC1(C)CCC2=C(O1)c1ccc(Cl)cc1C(=O)C2=O
Standard InChI: InChI=1S/C15H13ClO3/c1-15(2)6-5-10-12(17)13(18)11-7-8(16)3-4-9(11)14(10)19-15/h3-4,7H,5-6H2,1-2H3
Standard InChI Key: JFEKENRBJBRARS-UHFFFAOYSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| 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: 276.72 | Molecular Weight (Monoisotopic): 276.0553 | AlogP: 3.41 | #Rotatable Bonds: ┄ |
| Polar Surface Area: 43.37 | Molecular Species: NEUTRAL | HBA: 3 | HBD: ┄ |
| #RO5 Violations: ┄ | HBA (Lipinski): 3 | HBD (Lipinski): ┄ | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: ┄ | CX LogP: 3.23 | CX LogD: 3.23 |
| Aromatic Rings: 1 | Heavy Atoms: 19 | QED Weighted: 0.68 | Np Likeness Score: 1.18 |
| 1. Schaffner-Sabba K, Schmidt-Ruppin KH, Wehrli W, Schuerch AR, Wasley JW.. (1984) beta-Lapachone: synthesis of derivatives and activities in tumor models., 27 (8): [PMID:6205152] [10.1021/jm00374a010] |
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