| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5093523
Max Phase: Preclinical
Molecular Formula: C17H13ClFN3O2
Molecular Weight: 345.76
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: COc1ccccc1Oc1c(N)nc(-c2cccc(F)c2)nc1Cl
Standard InChI: InChI=1S/C17H13ClFN3O2/c1-23-12-7-2-3-8-13(12)24-14-15(18)21-17(22-16(14)20)10-5-4-6-11(19)9-10/h2-9H,1H3,(H2,20,21,22)
Standard InChI Key: MWFASBXWCJCYMU-UHFFFAOYSA-N
Associated Targets(Human)
HaCaT 4069 Activities
Associated Targets(non-human)
B16 5829 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
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: 345.76 | Molecular Weight (Monoisotopic): 345.0680 | AlogP: 4.32 | #Rotatable Bonds: 4 |
| Polar Surface Area: 70.26 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 3.98 | CX LogP: 4.51 | CX LogD: 4.51 |
| Aromatic Rings: 3 | Heavy Atoms: 24 | QED Weighted: 0.71 | Np Likeness Score: -1.02 |
References
| 1. Liu KL, Li XY, Wang DP, Xue WH, Qian XH, Li YH, Lin QQ, Li S, Meng FH.. (2021) Novel Allosteric Inhibitors of Deoxyhypusine Synthase against Malignant Melanoma: Design, Synthesis, and Biological Evaluation., 64 (18.0): [PMID:34473510] [10.1021/acs.jmedchem.1c00582] |
Source
Source(1):