ID: ALA449890
Chembl Id: CHEMBL449890
Cas Number: 7715-94-8
PubChem CID: 98364
Max Phase: Preclinical
Molecular Formula: C15H20O2
Molecular Weight: 232.32
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CC1=CC2=C(C(=O)C1=O)C(C)CCC2C(C)C
Standard InChI: InChI=1S/C15H20O2/c1-8(2)11-6-5-9(3)13-12(11)7-10(4)14(16)15(13)17/h7-9,11H,5-6H2,1-4H3
Standard InChI Key: DXGOWNAYXJKDFJ-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: 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 |
|---|
| Molecular Weight: 232.32 | Molecular Weight (Monoisotopic): 232.1463 | AlogP: 3.08 | #Rotatable Bonds: 1 |
| Polar Surface Area: 34.14 | Molecular Species: ┄ | HBA: 2 | HBD: ┄ |
| #RO5 Violations: ┄ | HBA (Lipinski): 2 | HBD (Lipinski): ┄ | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: ┄ | CX LogP: 4.09 | CX LogD: 4.09 |
| Aromatic Rings: ┄ | Heavy Atoms: 17 | QED Weighted: 0.51 | Np Likeness Score: 1.68 |
| 1. Paulino M, Alvareda EM, Denis PA, Barreiro EJ, Sperandio da Silva GM, Dubin M, Gastellú C, Aguilera S, Tapia O.. (2008) Studies of trypanocidal (inhibitory) power of naphthoquinones: evaluation of quantum chemical molecular descriptors for structure-activity relationships., 43 (10): [PMID:18276039] [10.1016/j.ejmech.2007.12.023] |
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