ID: ALA5198790
Chembl Id: CHEMBL5198790
PubChem CID: 168286421
Max Phase: Preclinical
Molecular Formula: C12H6ClN5
Molecular Weight: 255.67
Associated Items:
Canonical SMILES: N#Cc1ccc(-n2ccc3ncncc32)nc1Cl
Standard InChI: InChI=1S/C12H6ClN5/c13-12-8(5-14)1-2-11(17-12)18-4-3-9-10(18)6-15-7-16-9/h1-4,6-7H
Standard InChI Key: IHRLFCUDVVEOCQ-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: | 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: 255.67 | Molecular Weight (Monoisotopic): 255.0312 | AlogP: 2.34 | #Rotatable Bonds: 1 |
| Polar Surface Area: 67.39 | Molecular Species: NEUTRAL | HBA: 5 | HBD: ┄ |
| #RO5 Violations: ┄ | HBA (Lipinski): 5 | HBD (Lipinski): ┄ | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: 2.10 | CX LogP: 2.47 | CX LogD: 2.47 |
| Aromatic Rings: 3 | Heavy Atoms: 18 | QED Weighted: 0.63 | Np Likeness Score: -1.91 |
| 1. Hall A, Abendroth J, Bolejack MJ, Ceska T, Dell'Aiera S, Ellis V, Fox D, François C, Muruthi MM, Prével C, Poullennec K, Romanov S, Valade A, Vanbellinghen A, Yano J, Geraerts M.. (2022) Discovery and Characterization of a Novel Series of Chloropyrimidines as Covalent Inhibitors of the Kinase MSK1., 13 (7.0): [PMID:35859861] [10.1021/acsmedchemlett.2c00134] |
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