| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA4434988
Max Phase: Preclinical
Molecular Formula: C22H21FN6O2S
Molecular Weight: 452.52
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: Cc1cc(C)cc(NC(=O)CSCn2[nH]nc3c(=O)nc(Cc4ccc(F)cc4)nc2-3)c1
Standard InChI: InChI=1S/C22H21FN6O2S/c1-13-7-14(2)9-17(8-13)24-19(30)11-32-12-29-21-20(27-28-29)22(31)26-18(25-21)10-15-3-5-16(23)6-4-15/h3-9,28H,10-12H2,1-2H3,(H,24,30)
Standard InChI Key: IFDWOMAYPWMSHF-UHFFFAOYSA-N
Associated Targets(Human)
Uridine-cytidine kinase 2 58 Activities
UMP-CMP kinase 152 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: 452.52 | Molecular Weight (Monoisotopic): 452.1431 | AlogP: 3.14 | #Rotatable Bonds: 7 |
| Polar Surface Area: 105.56 | Molecular Species: ACID | HBA: 7 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 4.35 | CX Basic pKa: | CX LogP: 3.15 | CX LogD: 2.55 |
| Aromatic Rings: 2 | Heavy Atoms: 32 | QED Weighted: 0.45 | Np Likeness Score: -1.63 |
References
| 1. Okesli-Armlovich A, Gupta A, Jimenez M, Auld D, Liu Q, Bassik MC, Khosla C.. (2019) Discovery of small molecule inhibitors of human uridine-cytidine kinase 2 by high-throughput screening., 29 (18): [PMID:31420268] [10.1016/j.bmcl.2019.08.010] |
Source
Source(1):