| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA250871
Max Phase: Preclinical
Molecular Formula: C14H15N3O2
Molecular Weight: 257.29
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C1NCCc2c1cc(-c1ccncc1)n2CCO
Standard InChI: InChI=1S/C14H15N3O2/c18-8-7-17-12-3-6-16-14(19)11(12)9-13(17)10-1-4-15-5-2-10/h1-2,4-5,9,18H,3,6-8H2,(H,16,19)
Standard InChI Key: LWFINZKGSCYRMI-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)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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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: 257.29 | Molecular Weight (Monoisotopic): 257.1164 | AlogP: 0.83 | #Rotatable Bonds: 3 |
| Polar Surface Area: 67.15 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 5.05 | CX LogP: -0.26 | CX LogD: -0.26 |
| Aromatic Rings: 2 | Heavy Atoms: 19 | QED Weighted: 0.86 | Np Likeness Score: -0.36 |
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] |
Source
Source(1):