ID: ALA2270132
Max Phase: Preclinical
Molecular Formula: C18H20Cl2O4
Molecular Weight: 371.26
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: C[C@@]1(C2CCCC2)Cc2cc(OCCC(=O)O)c(Cl)c(Cl)c2C1=O
Standard InChI: InChI=1S/C18H20Cl2O4/c1-18(11-4-2-3-5-11)9-10-8-12(24-7-6-13(21)22)15(19)16(20)14(10)17(18)23/h8,11H,2-7,9H2,1H3,(H,21,22)/t18-/m0/s1
Standard InChI Key: AUTFNONVCZXNFD-SFHVURJKSA-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 |
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| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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| Molecular Weight: 371.26 | Molecular Weight (Monoisotopic): 370.0739 | AlogP: 4.78 | #Rotatable Bonds: 5 |
| Polar Surface Area: 63.60 | Molecular Species: ACID | HBA: 3 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 3.32 | CX Basic pKa: | CX LogP: 4.86 | CX LogD: 1.44 |
| Aromatic Rings: 1 | Heavy Atoms: 24 | QED Weighted: 0.81 | Np Likeness Score: 0.56 |
| 1. Boina DR, Lewis EE, Bloomquist JR.. (2008) Nematicidal activity of anion transport blockers against Meloidogyne incognita, Caenorhabditis elegans and Heterorhabditis bacteriophora., 64 (6): [PMID:18407564] [10.1002/ps.1591] |
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