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ID: ALA5182853
Max Phase: Preclinical
Molecular Formula: C15H17N3O
Molecular Weight: 255.32
Associated Items:
ID: ALA5182853
Max Phase: Preclinical
Molecular Formula: C15H17N3O
Molecular Weight: 255.32
Associated Items:
Canonical SMILES: CCn1c(-c2ccncc2)cc2c1CCN(C)C2=O
Standard InChI: InChI=1S/C15H17N3O/c1-3-18-13-6-9-17(2)15(19)12(13)10-14(18)11-4-7-16-8-5-11/h4-5,7-8,10H,3,6,9H2,1-2H3
Standard InChI Key: XRRPSTKWKIHULC-UHFFFAOYSA-N
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Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
Molecule Type: | Topical: No | First In Class: No | Black Box: No |
Chirality: No | Availability: No | Prodrug: No |
MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
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Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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Molecular Weight: 255.32 | Molecular Weight (Monoisotopic): 255.1372 | AlogP: 2.20 | #Rotatable Bonds: 2 |
Polar Surface Area: 38.13 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 0 |
#RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
CX Acidic pKa: | CX Basic pKa: 5.06 | CX LogP: 1.01 | CX LogD: 1.01 |
Aromatic Rings: 2 | Heavy Atoms: 19 | QED Weighted: 0.82 | Np Likeness Score: -0.82 |
1. 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] |
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