| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA4214523
Max Phase: Preclinical
Molecular Formula: C26H28N6O3
Molecular Weight: 472.55
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CNC(=O)c1ccc(OC(C)C)c(Nc2nccc(-c3cc(C#N)c4c(c3)[C@@](C)(CO)CN4)n2)c1
Standard InChI: InChI=1S/C26H28N6O3/c1-15(2)35-22-6-5-16(24(34)28-4)11-21(22)32-25-29-8-7-20(31-25)17-9-18(12-27)23-19(10-17)26(3,14-33)13-30-23/h5-11,15,30,33H,13-14H2,1-4H3,(H,28,34)(H,29,31,32)/t26-/m1/s1
Standard InChI Key: MTYLWTUJDYRYMS-AREMUKBSSA-N
Associated Targets(Human)
JJN-3 67 Activities
KMS-12-BM 62 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Mitogen-activated protein kinase kinase kinase 14 1412 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: 472.55 | Molecular Weight (Monoisotopic): 472.2223 | AlogP: 3.58 | #Rotatable Bonds: 7 |
| Polar Surface Area: 132.19 | Molecular Species: NEUTRAL | HBA: 8 | HBD: 4 |
| #RO5 Violations: 0 | HBA (Lipinski): 9 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 12.01 | CX Basic pKa: 2.08 | CX LogP: 2.72 | CX LogD: 2.72 |
| Aromatic Rings: 3 | Heavy Atoms: 35 | QED Weighted: 0.41 | Np Likeness Score: -0.81 |
References
| 1. Kargbo RB.. (2017) New Substituted Cyanoindoline Derivatives as MAP3K14 Kinase Inhibitors for the Treatment of Cancer and Autoimmune Disorders., 8 (9): [PMID:28947934] [10.1021/acsmedchemlett.7b00330] |
Source
Source(1):