| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA4756471
Max Phase: Preclinical
Molecular Formula: C25H21FN6OS
Molecular Weight: 472.55
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: Cc1ccc(C(=O)NCCNc2nccc(-c3c(-c4cccc(F)c4)nc4sccn34)n2)cc1
Standard InChI: InChI=1S/C25H21FN6OS/c1-16-5-7-17(8-6-16)23(33)27-11-12-29-24-28-10-9-20(30-24)22-21(18-3-2-4-19(26)15-18)31-25-32(22)13-14-34-25/h2-10,13-15H,11-12H2,1H3,(H,27,33)(H,28,29,30)
Standard InChI Key: KVTGJFXMAOKEJK-UHFFFAOYSA-N
Associated Targets(Human)
L132 227 Activities
SK-MEL-28 48833 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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A-375 9258 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 |
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Properties
| Molecular Weight: 472.55 | Molecular Weight (Monoisotopic): 472.1482 | AlogP: 4.81 | #Rotatable Bonds: 7 |
| Polar Surface Area: 84.21 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 3.51 | CX LogP: 4.54 | CX LogD: 4.54 |
| Aromatic Rings: 5 | Heavy Atoms: 34 | QED Weighted: 0.33 | Np Likeness Score: -2.05 |
References
| 1. Abdel-Maksoud MS,Ammar UM,Oh CH. (2019) Anticancer profile of newly synthesized BRAF inhibitors possess 5-(pyrimidin-4-yl)imidazo[2,1-b]thiazole scaffold., 27 (10.0): [PMID:30955995] [10.1016/j.bmc.2019.03.062] |
Source
Source(1):