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ID: ALA2397527
Max Phase: Preclinical
Molecular Formula: C14H12N4O
Molecular Weight: 252.28
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1ccc2[nH]c3c(N)cc4[nH]ncc4c3c2c1
Standard InChI: InChI=1S/C14H12N4O/c1-19-7-2-3-11-8(4-7)13-9-6-16-18-12(9)5-10(15)14(13)17-11/h2-6,17H,15H2,1H3,(H,16,18)
Standard InChI Key: REPUBUCOCNSHBM-UHFFFAOYSA-N
Associated Targets(Human)
LNCaP 8286 Activities
PC-3 62116 Activities
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Serine/threonine-protein kinase PIM3 4133 Activities
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Serine/threonine-protein kinase PIM2 5873 Activities
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Serine/threonine-protein kinase PIM1 9629 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: 252.28 | Molecular Weight (Monoisotopic): 252.1011 | AlogP: 2.79 | #Rotatable Bonds: 1 |
| Polar Surface Area: 79.72 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 13.28 | CX Basic pKa: 4.30 | CX LogP: 1.43 | CX LogD: 1.43 |
| Aromatic Rings: 4 | Heavy Atoms: 19 | QED Weighted: 0.46 | Np Likeness Score: -0.67 |
References
| 1. Suchaud V, Gavara L, Saugues E, Nauton L, Théry V, Anizon F, Moreau P.. (2013) Identification of 1,6-dihydropyrazolo[4,3-c]carbazoles and 3,6-dihydropyrazolo[3,4-c]carbazoles as new Pim kinase inhibitors., 21 (14): [PMID:23735828] [10.1016/j.bmc.2013.05.011] |
Source
Source(1):