| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA4211990
Max Phase: Preclinical
Molecular Formula: C27H26FN7O2
Molecular Weight: 499.55
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CN1CC(F)C(Oc2ccc(C#N)cc2Nc2nccc(-c3cc(C#N)c4c(c3)[C@@](C)(CO)CN4)n2)C1
Standard InChI: InChI=1S/C27H26FN7O2/c1-27(15-36)14-32-25-18(11-30)8-17(9-19(25)27)21-5-6-31-26(33-21)34-22-7-16(10-29)3-4-23(22)37-24-13-35(2)12-20(24)28/h3-9,20,24,32,36H,12-15H2,1-2H3,(H,31,33,34)/t20?,24?,27-/m1/s1
Standard InChI Key: WLCMCSHKIUOQHF-LGYSXGNESA-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: 499.55 | Molecular Weight (Monoisotopic): 499.2132 | AlogP: 3.34 | #Rotatable Bonds: 6 |
| Polar Surface Area: 130.12 | Molecular Species: NEUTRAL | HBA: 9 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 9 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 11.54 | CX Basic pKa: 6.70 | CX LogP: 2.90 | CX LogD: 2.82 |
| Aromatic Rings: 3 | Heavy Atoms: 37 | QED Weighted: 0.47 | Np Likeness Score: -0.40 |
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):