ID: ALA5079299
Chembl Id: CHEMBL5079299
PubChem CID: 156574627
Max Phase: Preclinical
Molecular Formula: C16H13F2N3O2S
Molecular Weight: 349.36
Molecule Type: Unknown
Associated Items:
Canonical SMILES: O=C(NCc1cc(-c2cccs2)[nH]n1)c1ccccc1OC(F)F
Standard InChI: InChI=1S/C16H13F2N3O2S/c17-16(18)23-13-5-2-1-4-11(13)15(22)19-9-10-8-12(21-20-10)14-6-3-7-24-14/h1-8,16H,9H2,(H,19,22)(H,20,21)
Standard InChI Key: XTWHTERDHPQEKP-UHFFFAOYSA-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: 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 |
|---|
| Molecular Weight: 349.36 | Molecular Weight (Monoisotopic): 349.0697 | AlogP: 3.67 | #Rotatable Bonds: 6 |
| Polar Surface Area: 67.01 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 2 |
| #RO5 Violations: ┄ | HBA (Lipinski): 5 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 9.59 | CX Basic pKa: 1.70 | CX LogP: 3.27 | CX LogD: 3.27 |
| Aromatic Rings: 3 | Heavy Atoms: 24 | QED Weighted: 0.71 | Np Likeness Score: -2.56 |
| 1. (2021) Ube2k modulators and methods for their use, |
Source(1):
