ID: ALA5288448
Chembl Id: CHEMBL5288448
Max Phase: Preclinical
Molecular Formula: C13H17N3O3
Molecular Weight: 263.30
Associated Items:
Canonical SMILES: CC1CCN(c2ccc(C(N)=O)cc2[N+](=O)[O-])CC1
Standard InChI: InChI=1S/C13H17N3O3/c1-9-4-6-15(7-5-9)11-3-2-10(13(14)17)8-12(11)16(18)19/h2-3,8-9H,4-7H2,1H3,(H2,14,17)
Standard InChI Key: JYTMTVBQIJBDGR-UHFFFAOYSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: | 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 |
|---|
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
| Molecular Weight: 263.30 | Molecular Weight (Monoisotopic): 263.1270 | AlogP: 1.93 | #Rotatable Bonds: 3 |
| Polar Surface Area: 89.47 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 6 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 13.96 | CX Basic pKa: ┄ | CX LogP: 2.01 | CX LogD: 2.01 |
| Aromatic Rings: 1 | Heavy Atoms: 19 | QED Weighted: 0.67 | Np Likeness Score: -1.74 |
| 1. Novak A, Laughton D, Lane R, Blackham E, Thomas J, Chatzopoulou E, Wrigglesworth J, Quddus A, Ahmed S, Cousin D, Duffy L, Dubois N, Unitt J, Orban K, Browne E, Ward M, Mycock D, Ieva M, Bland N, George P, Bourne T, Asnagli H, Birch L, Jones G.. (2022) Discovery and Optimization of Potent and Orally Available CTP Synthetase Inhibitors for Use in Treatment of Diseases Driven by Aberrant Immune Cell Proliferation., 65 (24.0): [PMID:36449304] [10.1021/acs.jmedchem.2c01446] |
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