| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4446361
Max Phase: Preclinical
Molecular Formula: C23H18FN5O2
Molecular Weight: 415.43
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: O=C(CC(=O)Nc1ccc2c(/C=C/c3ccccn3)n[nH]c2c1)Nc1cccc(F)c1
Standard InChI: InChI=1S/C23H18FN5O2/c24-15-4-3-6-17(12-15)26-22(30)14-23(31)27-18-7-9-19-20(28-29-21(19)13-18)10-8-16-5-1-2-11-25-16/h1-13H,14H2,(H,26,30)(H,27,31)(H,28,29)/b10-8+
Standard InChI Key: OLZDZYHEIBZXCI-CSKARUKUSA-N
Associated Targets(Human)
KIT Tclin Stem cell growth factor receptor (10667 Activities)
CSF1R Tclin Macrophage colony stimulating factor receptor (5179 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
CSNK1A1 Tchem Casein kinase I alpha (2581 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
NEK1 Tchem Serine/threonine-protein kinase Nek1 (1886 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
PAK2 Tchem Serine/threonine-protein kinase PAK 2 (1925 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
PDGFRA Tclin Platelet-derived growth factor receptor alpha (5682 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
PDGFRB Tclin Platelet-derived growth factor receptor beta (5195 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
PIM3 Tchem Serine/threonine-protein kinase PIM3 (4133 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
STK25 Tchem Serine/threonine-protein kinase 25 (577 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
GISTT1 (191 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
GIST882 (21 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Associated Targets(non-human)
BaF3 (4657 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Mus musculus (284745 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: Unknown | 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: 415.43 | Molecular Weight (Monoisotopic): 415.1445 | AlogP: 4.23 | #Rotatable Bonds: 6 |
| Polar Surface Area: 99.77 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 12.92 | CX Basic pKa: 4.59 | CX LogP: 3.59 | CX LogD: 3.59 |
| Aromatic Rings: 4 | Heavy Atoms: 31 | QED Weighted: 0.41 | Np Likeness Score: -1.58 |
References
| 1. Liu X, Wang B, Chen C, Qi Z, Zou F, Wang J, Hu C, Wang A, Ge J, Liu Q, Yu K, Hu Z, Jiang Z, Wang W, Wang L, Wang W, Ren T, Bai M, Liu Q, Liu J.. (2019) Discovery of ( E)- N1-(3-Fluorophenyl)- N3-(3-(2-(pyridin-2-yl)vinyl)-1 H-indazol-6-yl)malonamide (CHMFL-KIT-033) as a Novel c-KIT T670I Mutant Selective Kinase Inhibitor for Gastrointestinal Stromal Tumors (GISTs)., 62 (10): [PMID:31046271] [10.1021/acs.jmedchem.9b00176] |
Source
Source(1):