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ID: ALA1965789
Max Phase: Preclinical
Molecular Formula: C17H15ClN2O3
Molecular Weight: 330.77
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Oc1ccc(Cl)cc1C1=NNC(c2ccc3c(c2)OCCO3)C1
Standard InChI: InChI=1S/C17H15ClN2O3/c18-11-2-3-15(21)12(8-11)14-9-13(19-20-14)10-1-4-16-17(7-10)23-6-5-22-16/h1-4,7-8,13,19,21H,5-6,9H2
Standard InChI Key: YCFLNCCUABHORO-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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Hepatocyte growth factor receptor 10718 Activities
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Cell division protein kinase 8 1536 Activities
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Molecule Features
| Natural Product: Yes | 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
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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: 330.77 | Molecular Weight (Monoisotopic): 330.0771 | AlogP: 3.26 | #Rotatable Bonds: 2 |
| Polar Surface Area: 63.08 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 8.16 | CX Basic pKa: 2.26 | CX LogP: 3.01 | CX LogD: 2.94 |
| Aromatic Rings: 2 | Heavy Atoms: 23 | QED Weighted: 0.89 | Np Likeness Score: -0.48 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):