Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
---|
ID: ALA4212714
Max Phase: Preclinical
Molecular Formula: C25H22N6O2
Molecular Weight: 438.49
Molecule Type: Small molecule
Associated Items:
ID: ALA4212714
Max Phase: Preclinical
Molecular Formula: C25H22N6O2
Molecular Weight: 438.49
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: C[C@]1(CO)CNc2c(C#N)cc(-c3ccnc(Nc4cc(C#N)ccc4OC4CC4)n3)cc21
Standard InChI: InChI=1S/C25H22N6O2/c1-25(14-32)13-29-23-17(12-27)9-16(10-19(23)25)20-6-7-28-24(30-20)31-21-8-15(11-26)2-5-22(21)33-18-3-4-18/h2,5-10,18,29,32H,3-4,13-14H2,1H3,(H,28,30,31)/t25-/m1/s1
Standard InChI Key: FUZOISPBFQGDJS-RUZDIDTESA-N
Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
---|
Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
---|
Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
---|
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 |
MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
---|
Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
---|
Molecular Weight: 438.49 | Molecular Weight (Monoisotopic): 438.1804 | AlogP: 3.85 | #Rotatable Bonds: 6 |
Polar Surface Area: 126.88 | Molecular Species: NEUTRAL | HBA: 8 | HBD: 3 |
#RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
CX Acidic pKa: 11.56 | CX Basic pKa: 2.09 | CX LogP: 3.20 | CX LogD: 3.20 |
Aromatic Rings: 3 | Heavy Atoms: 33 | QED Weighted: 0.53 | Np Likeness Score: -0.45 |
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(1):