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ID: ALA4077967
Max Phase: Preclinical
Molecular Formula: C26H22ClN3O2
Molecular Weight: 443.93
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CN(C)Cc1ccc2ccc(Cl)c(C3=C(c4cn(C)c5ccccc45)C(=O)NC3=O)c2c1
Standard InChI: InChI=1S/C26H22ClN3O2/c1-29(2)13-15-8-9-16-10-11-20(27)22(18(16)12-15)24-23(25(31)28-26(24)32)19-14-30(3)21-7-5-4-6-17(19)21/h4-12,14H,13H2,1-3H3,(H,28,31,32)
Standard InChI Key: GDZULWKNFKCRJP-UHFFFAOYSA-N
Associated Targets(Human)
PRKCA Tchem Protein kinase C alpha (5923 Activities)
PRKCB Tchem Protein kinase C beta (4071 Activities)
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PRKCD Tclin Protein kinase C delta (2953 Activities)
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PRKCE Tchem Protein kinase C epsilon (1520 Activities)
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PRKCH Tchem Protein kinase C eta (1863 Activities)
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PRKCQ Tchem Protein kinase C theta (3319 Activities)
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CDK2 Tchem Cyclin-dependent kinase 2 (9050 Activities)
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PBMC (10003 Activities)
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Associated Targets(non-human)
Prkcb Protein kinase C beta (2 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: 443.93 | Molecular Weight (Monoisotopic): 443.1401 | AlogP: 4.61 | #Rotatable Bonds: 4 |
| Polar Surface Area: 54.34 | Molecular Species: BASE | HBA: 4 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 9.91 | CX Basic pKa: 8.91 | CX LogP: 4.22 | CX LogD: 2.98 |
| Aromatic Rings: 4 | Heavy Atoms: 32 | QED Weighted: 0.47 | Np Likeness Score: -0.67 |
References
| 1. van Eis MJ, Evenou J, Schuler W, Zenke G, Vangrevelinghe E, Wagner J, von Matt P.. (2017) Indolyl-naphthyl-maleimides as potent and selective inhibitors of protein kinase C-α/β., 27 (4): [PMID:28131714] [10.1016/j.bmcl.2017.01.038] |
Source
Source(1):