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ID: ALA3799505
Max Phase: Preclinical
Molecular Formula: C22H22N4O3
Molecular Weight: 390.44
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC(C)(C)CC(=O)Nc1ccc2c(c1)/C(=C1/Nc3ccccc3/C1=N\O)C(=O)N2
Standard InChI: InChI=1S/C22H22N4O3/c1-22(2,3)11-17(27)23-12-8-9-16-14(10-12)18(21(28)25-16)20-19(26-29)13-6-4-5-7-15(13)24-20/h4-10,24,29H,11H2,1-3H3,(H,23,27)(H,25,28)/b20-18-,26-19+
Standard InChI Key: FNCKZBZRSNSOLA-DWRRPZAGSA-N
Associated Targets(Human)
Death-associated protein kinase 3 2108 Activities
Death-associated protein kinase 2 740 Activities
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Death-associated protein kinase 1 1664 Activities
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Serine/threonine-protein kinase 17A 1791 Activities
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Serine/threonine-protein kinase 17B 773 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: 390.44 | Molecular Weight (Monoisotopic): 390.1692 | AlogP: 4.03 | #Rotatable Bonds: 2 |
| Polar Surface Area: 102.82 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 4 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 7.16 | CX Basic pKa: 1.35 | CX LogP: 2.76 | CX LogD: 2.33 |
| Aromatic Rings: 2 | Heavy Atoms: 29 | QED Weighted: 0.35 | Np Likeness Score: -0.60 |
References
| 1. Jung ME, Byun BJ, Kim HM, Lee JY, Park JH, Lee N, Son YH, Choi SU, Yang KM, Kim SJ, Lee K, Kim YC, Choi G.. (2016) Discovery of indirubin derivatives as new class of DRAK2 inhibitors from high throughput screening., 26 (11): [PMID:27106709] [10.1016/j.bmcl.2016.03.111] |
Source
Source(1):