| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5072528
Max Phase: Preclinical
Molecular Formula: C29H21F3N6O3
Molecular Weight: 558.52
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: Cc1ccc(-n2nc3c(=O)[nH]nc(N)c3c2-c2oc3cc(C(=O)Nc4cccc(C(F)(F)F)c4)ccc3c2C)cc1
Standard InChI: InChI=1S/C29H21F3N6O3/c1-14-6-9-19(10-7-14)38-24(22-23(37-38)28(40)36-35-26(22)33)25-15(2)20-11-8-16(12-21(20)41-25)27(39)34-18-5-3-4-17(13-18)29(30,31)32/h3-13H,1-2H3,(H2,33,35)(H,34,39)(H,36,40)
Standard InChI Key: IVOLVWXPNJAPBS-UHFFFAOYSA-N
Associated Targets(Human)
Epithelial discoidin domain-containing receptor 1 1050 Activities
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: 558.52 | Molecular Weight (Monoisotopic): 558.1627 | AlogP: 5.99 | #Rotatable Bonds: 4 |
| Polar Surface Area: 131.83 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 3 |
| #RO5 Violations: 2 | HBA (Lipinski): 9 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 8.72 | CX Basic pKa: 0.75 | CX LogP: 5.30 | CX LogD: 5.28 |
| Aromatic Rings: 6 | Heavy Atoms: 41 | QED Weighted: 0.24 | Np Likeness Score: -1.30 |
References
| 1. Tan X, Li C, Yang R, Zhao S, Li F, Li X, Chen L, Wan X, Liu X, Yang T, Tong X, Xu T, Cui R, Jiang H, Zhang S, Liu H, Zheng M.. (2022) Discovery of Pyrazolo[3,4-d]pyridazinone Derivatives as Selective DDR1 Inhibitors via Deep Learning Based Design, Synthesis, and Biological Evaluation., 65 (1.0): [PMID:34821145] [10.1021/acs.jmedchem.1c01205] |
Source
Source(1):