| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA4468627
Max Phase: Preclinical
Molecular Formula: C24H22Cl2F17NO2
Molecular Weight: 750.32
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: O=C(CCCc1ccc(N(CCCl)CCCl)cc1)OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
Standard InChI: InChI=1S/C24H22Cl2F17NO2/c25-9-11-44(12-10-26)15-6-4-14(5-7-15)2-1-3-16(45)46-13-8-17(27,28)18(29,30)19(31,32)20(33,34)21(35,36)22(37,38)23(39,40)24(41,42)43/h4-7H,1-3,8-13H2
Standard InChI Key: IXEPJFSNKMLKDE-UHFFFAOYSA-N
Associated Targets(Human)
HEK293 82097 Activities
A2780 11979 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Associated Targets(non-human)
Chorioallantoic membrane 375 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 |
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Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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Properties
| Molecular Weight: 750.32 | Molecular Weight (Monoisotopic): 749.0756 | AlogP: 9.24 | #Rotatable Bonds: 18 |
| Polar Surface Area: 29.54 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 0 |
| #RO5 Violations: 2 | HBA (Lipinski): 3 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: | CX Basic pKa: 1.72 | CX LogP: 10.21 | CX LogD: 10.21 |
| Aromatic Rings: 1 | Heavy Atoms: 46 | QED Weighted: 0.09 | Np Likeness Score: -0.29 |
References
| 1. (2016) 7 (8): [10.1039/C6MD00271D] |
Source
Source(1):