| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA4216017
Max Phase: Preclinical
Molecular Formula: C23H19FN6O
Molecular Weight: 414.44
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1cc(F)c(C#N)cc1Nc1nccc(-c2cc(C#N)c3c(c2)[C@@](C)(CO)CN3)n1
Standard InChI: InChI=1S/C23H19FN6O/c1-13-5-18(24)15(9-25)8-20(13)30-22-27-4-3-19(29-22)14-6-16(10-26)21-17(7-14)23(2,12-31)11-28-21/h3-8,28,31H,11-12H2,1-2H3,(H,27,29,30)/t23-/m1/s1
Standard InChI Key: JCPCWYAQEJPIPJ-HSZRJFAPSA-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 |
|---|
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 |
|---|
Properties
| Molecular Weight: 414.44 | Molecular Weight (Monoisotopic): 414.1604 | AlogP: 3.75 | #Rotatable Bonds: 4 |
| Polar Surface Area: 117.65 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 12.19 | CX Basic pKa: 2.38 | CX LogP: 3.54 | CX LogD: 3.54 |
| Aromatic Rings: 3 | Heavy Atoms: 31 | QED Weighted: 0.59 | Np Likeness Score: -0.73 |
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):