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ID: ALA2002471
Max Phase: Preclinical
Molecular Formula: C13H9ClN2OS
Molecular Weight: 276.75
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Nc1cc2c(Oc3ccc(Cl)cc3)cncc2s1
Standard InChI: InChI=1S/C13H9ClN2OS/c14-8-1-3-9(4-2-8)17-11-6-16-7-12-10(11)5-13(15)18-12/h1-7H,15H2
Standard InChI Key: FTOZKRZEPRFQLJ-UHFFFAOYSA-N
Associated Targets(Human)
Dual specificity mitogen-activated protein kinase kinase 2 1262 Activities
Mitogen-activated protein kinase kinase kinase kinase 2 2692 Activities
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Serine/threonine-protein kinase PIM1 9629 Activities
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Cell division protein kinase 8 1536 Activities
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Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Small molecule | 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 |
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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: 276.75 | Molecular Weight (Monoisotopic): 276.0124 | AlogP: 4.32 | #Rotatable Bonds: 2 |
| Polar Surface Area: 48.14 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 3 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 3.73 | CX LogP: 3.07 | CX LogD: 3.07 |
| Aromatic Rings: 3 | Heavy Atoms: 18 | QED Weighted: 0.76 | Np Likeness Score: -0.98 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):