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ID: ALA1438469
Max Phase: Preclinical
Molecular Formula: C20H15N3O3
Molecular Weight: 345.36
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1c(N=c2c(=O)c3ccccc3c2=O)c(=O)n(-c2ccccc2)n1C
Standard InChI: InChI=1S/C20H15N3O3/c1-12-16(20(26)23(22(12)2)13-8-4-3-5-9-13)21-17-18(24)14-10-6-7-11-15(14)19(17)25/h3-11H,1-2H3
Standard InChI Key: KATANIKYTPGMHE-UHFFFAOYSA-N
Associated Targets(Human)
HSP90AA1 Tchem Heat shock protein HSP90 (3606 Activities)
MAPK1 Tchem MAP kinase ERK2 (25055 Activities)
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TP53 Tchem Cellular tumor antigen p53 (48468 Activities)
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GALK1 Tbio Galactokinase (959 Activities)
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Associated Targets(non-human)
Dusp6 Dual specificity protein phosphatase 6 (459 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: 345.36 | Molecular Weight (Monoisotopic): 345.1113 | AlogP: 1.47 | #Rotatable Bonds: 2 |
| Polar Surface Area: 73.43 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 2.53 | CX LogD: 2.53 |
| Aromatic Rings: 4 | Heavy Atoms: 26 | QED Weighted: 0.55 | Np Likeness Score: -0.81 |
References
| 1. PubChem BioAssay data set, |
| 2. Hu X, Vujanac M, Southall N, Stebbins CE.. (2013) Inhibitors of the Yersinia protein tyrosine phosphatase through high throughput and virtual screening approaches., 23 (4): [PMID:23294700] [10.1016/j.bmcl.2012.12.018] |
| 3. (2013) Galactokinase inhibitors, |
Source
Source(3):