| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA4206684
Max Phase: Preclinical
Molecular Formula: C23H23N5O2
Molecular Weight: 401.47
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: [2H]C([2H])(O)c1ccc(C)c(Nc2nccc(-c3cc(C#N)c4c(c3)[C@@](C)(CO)CN4)n2)c1
Standard InChI: InChI=1S/C23H23N5O2/c1-14-3-4-15(11-29)7-20(14)28-22-25-6-5-19(27-22)16-8-17(10-24)21-18(9-16)23(2,13-30)12-26-21/h3-9,26,29-30H,11-13H2,1-2H3,(H,25,27,28)/t23-/m1/s1/i11D2
Standard InChI Key: DJHBXXYGFAJRGL-CVWTWWASSA-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
| 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 |
|---|
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: 401.47 | Molecular Weight (Monoisotopic): 401.1852 | AlogP: 3.24 | #Rotatable Bonds: 5 |
| Polar Surface Area: 114.09 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 4 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 12.93 | CX Basic pKa: 2.42 | CX LogP: 2.78 | CX LogD: 2.78 |
| Aromatic Rings: 3 | Heavy Atoms: 30 | QED Weighted: 0.52 | Np Likeness Score: -0.35 |
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):