| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5094931
Max Phase: Preclinical
Molecular Formula: C18H13F4N3O3
Molecular Weight: 395.31
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: O=C(NCc1cc(-c2cc(F)ccc2O)[nH]n1)c1ccccc1OC(F)(F)F
Standard InChI: InChI=1S/C18H13F4N3O3/c19-10-5-6-15(26)13(7-10)14-8-11(24-25-14)9-23-17(27)12-3-1-2-4-16(12)28-18(20,21)22/h1-8,26H,9H2,(H,23,27)(H,24,25)
Standard InChI Key: WIYZFEMHYUGBII-UHFFFAOYSA-N
Associated Targets(Human)
MIA PaCa-2 5949 Activities
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: 395.31 | Molecular Weight (Monoisotopic): 395.0893 | AlogP: 3.75 | #Rotatable Bonds: 5 |
| Polar Surface Area: 87.24 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 8.76 | CX Basic pKa: 1.83 | CX LogP: 4.00 | CX LogD: 3.98 |
| Aromatic Rings: 3 | Heavy Atoms: 28 | QED Weighted: 0.57 | Np Likeness Score: -1.52 |
References
| 1. (2021) Ube2k modulators and methods for their use, |
Source
Source(1):