| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4218937
Max Phase: Preclinical
Molecular Formula: C23H20N6O2
Molecular Weight: 412.45
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: C[C@]1(CO)CNc2c(C#N)cc(-c3ccnc(Nc4cc(C#N)ccc4CO)n3)cc21
Standard InChI: InChI=1S/C23H20N6O2/c1-23(13-31)12-27-21-17(10-25)7-16(8-18(21)23)19-4-5-26-22(28-19)29-20-6-14(9-24)2-3-15(20)11-30/h2-8,27,30-31H,11-13H2,1H3,(H,26,28,29)/t23-/m1/s1
Standard InChI Key: XXKFXXSVLTXVJA-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 |
|---|
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: 412.45 | Molecular Weight (Monoisotopic): 412.1648 | AlogP: 2.80 | #Rotatable Bonds: 5 |
| Polar Surface Area: 137.88 | Molecular Species: NEUTRAL | HBA: 8 | HBD: 4 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 11.19 | CX Basic pKa: 2.27 | CX LogP: 2.12 | CX LogD: 2.12 |
| Aromatic Rings: 3 | Heavy Atoms: 31 | QED Weighted: 0.50 | Np Likeness Score: -0.50 |
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):