| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA4755690
Max Phase: Preclinical
Molecular Formula: C17H18NO4P
Molecular Weight: 331.31
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CCP(=O)(OC)c1ccc2oc(-c3ccc(OC)cc3)nc2c1
Standard InChI: InChI=1S/C17H18NO4P/c1-4-23(19,21-3)14-9-10-16-15(11-14)18-17(22-16)12-5-7-13(20-2)8-6-12/h5-11H,4H2,1-3H3
Standard InChI Key: XOPDITAIBZYEDC-UHFFFAOYSA-N
Associated Targets(Human)
UTRN Tchem Utrophin (89 Activities)
HepG2 (196354 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Molecule Features
| 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 |
Drug Indications
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
Properties
| Molecular Weight: 331.31 | Molecular Weight (Monoisotopic): 331.0973 | AlogP: 4.07 | #Rotatable Bonds: 5 |
| Polar Surface Area: 61.56 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 3.20 | CX LogD: 3.20 |
| Aromatic Rings: 3 | Heavy Atoms: 23 | QED Weighted: 0.66 | Np Likeness Score: -0.81 |
References
| 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] |
Source
Source(1):