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ID: ALA250870
Max Phase: Preclinical
Molecular Formula: C14H15N3O
Molecular Weight: 241.29
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCn1c(-c2ccncc2)cc2c1CCNC2=O
Standard InChI: InChI=1S/C14H15N3O/c1-2-17-12-5-8-16-14(18)11(12)9-13(17)10-3-6-15-7-4-10/h3-4,6-7,9H,2,5,8H2,1H3,(H,16,18)
Standard InChI Key: RVODROMIHSQWCT-UHFFFAOYSA-N
Associated Targets(Human)
CDC7 Tchem Cell division cycle 7-related protein kinase (1385 Activities)
PKN2 Tchem Protein kinase N2 (1991 Activities)
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PKN1 Tchem Protein kinase N1 (787 Activities)
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ROCK1 Tclin Rho-associated protein kinase 1 (4723 Activities)
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ROCK2 Tclin Rho-associated protein kinase 2 (6206 Activities)
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HEK-293T (167025 Activities)
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U2OS (164939 Activities)
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Fibroblast (163371 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
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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: 241.29 | Molecular Weight (Monoisotopic): 241.1215 | AlogP: 1.86 | #Rotatable Bonds: 2 |
| Polar Surface Area: 46.92 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 5.06 | CX LogP: 0.79 | CX LogD: 0.79 |
| Aromatic Rings: 2 | Heavy Atoms: 18 | QED Weighted: 0.87 | Np Likeness Score: -0.56 |
References
| 1. Vanotti E, Amici R, Bargiotti A, Berthelsen J, Bosotti R, Ciavolella A, Cirla A, Cristiani C, D'Alessio R, Forte B, Isacchi A, Martina K, Menichincheri M, Molinari A, Montagnoli A, Orsini P, Pillan A, Roletto F, Scolaro A, Tibolla M, Valsasina B, Varasi M, Volpi D, Santocanale C.. (2008) Cdc7 kinase inhibitors: pyrrolopyridinones as potential antitumor agents. 1. Synthesis and structure-activity relationships., 51 (3): [PMID:18201066] [10.1021/jm700956r] |
| 2. Scott F, Fala AM, Takarada JE, Ficu MP, Pennicott LE, Reuillon TD, Couñago RM, Massirer KB, Elkins JM, Ward SE.. (2022) Development of dihydropyrrolopyridinone-based PKN2/PRK2 chemical tools to enable drug discovery., 60 [PMID:35104640] [10.1016/j.bmcl.2022.128588] |
| 3. EUbOPEN. (2023) EUbOPEN Chemogenomics Library - IncuCyte, [10.6019/CHEMBL5303304] |
Source
Source(2):