Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA4797008
Max Phase: Preclinical
Molecular Formula: C17H15F3NO3P
Molecular Weight: 369.28
Molecule Type: Unknown
Associated Items:
ID: ALA4797008
Max Phase: Preclinical
Molecular Formula: C17H15F3NO3P
Molecular Weight: 369.28
Molecule Type: Unknown
Associated Items:
Canonical SMILES: CCP(=O)(OC)c1ccc2nc(-c3ccc(F)cc3C(F)F)oc2c1
Standard InChI: InChI=1S/C17H15F3NO3P/c1-3-25(22,23-2)11-5-7-14-15(9-11)24-17(21-14)12-6-4-10(18)8-13(12)16(19)20/h4-9,16H,3H2,1-2H3
Standard InChI Key: CYXSRULTMQSCOR-UHFFFAOYSA-N
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: Unknown | 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: 369.28 | Molecular Weight (Monoisotopic): 369.0742 | AlogP: 5.14 | #Rotatable Bonds: 5 |
Polar Surface Area: 52.33 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 0 |
#RO5 Violations: 1 | HBA (Lipinski): 4 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 1 |
CX Acidic pKa: | CX Basic pKa: | CX LogP: 3.75 | CX LogD: 3.75 |
Aromatic Rings: 3 | Heavy Atoms: 25 | QED Weighted: 0.58 | Np Likeness Score: -1.24 |
1. Chatzopoulou M,Emer E,Lecci C,Rowley JA,Casagrande AS,Moir L,Squire SE,Davies SG,Harriman S,Wynne GM,Wilson FX,Davies KE,Russell AJ. (2020) Decreasing HepG2 Cytotoxicity by Lowering the Lipophilicity of Benzo[d]oxazolephosphinate Ester Utrophin Modulators., 11 (12): [PMID:33335663] [10.1021/acsmedchemlett.0c00405] |
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