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ID: ALA2397599
Max Phase: Preclinical
Molecular Formula: C14H10N4O3
Molecular Weight: 282.26
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1ccc2[nH]c3c([N+](=O)[O-])cc4cn[nH]c4c3c2c1
Standard InChI: InChI=1S/C14H10N4O3/c1-21-8-2-3-10-9(5-8)12-13-7(6-15-17-13)4-11(18(19)20)14(12)16-10/h2-6,16H,1H3,(H,15,17)
Standard InChI Key: JUYNMCTUZPLCCS-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: 282.26 | Molecular Weight (Monoisotopic): 282.0753 | AlogP: 3.11 | #Rotatable Bonds: 2 |
| Polar Surface Area: 96.84 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 10.60 | CX Basic pKa: 1.33 | CX LogP: 2.20 | CX LogD: 2.20 |
| Aromatic Rings: 4 | Heavy Atoms: 21 | QED Weighted: 0.44 | Np Likeness Score: -0.87 |
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):