| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4794765
Max Phase: Preclinical
Molecular Formula: C29H27F3N6O
Molecular Weight: 532.57
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: Cc1ccc(C(=O)Nc2ccc(CN3CCN(C)CC3)c(C(F)(F)F)c2)cc1C#Cc1cnc2ccnn2c1
Standard InChI: InChI=1S/C29H27F3N6O/c1-20-3-5-23(15-22(20)6-4-21-17-33-27-9-10-34-38(27)18-21)28(39)35-25-8-7-24(26(16-25)29(30,31)32)19-37-13-11-36(2)12-14-37/h3,5,7-10,15-18H,11-14,19H2,1-2H3,(H,35,39)
Standard InChI Key: FSLXBWOKEGSUPS-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: 532.57 | Molecular Weight (Monoisotopic): 532.2198 | AlogP: 4.46 | #Rotatable Bonds: 4 |
| Polar Surface Area: 65.77 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 7 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: 7.62 | CX LogP: 5.05 | CX LogD: 4.62 |
| Aromatic Rings: 4 | Heavy Atoms: 39 | QED Weighted: 0.39 | Np Likeness Score: -1.80 |
References
| 1. Dong R,Zhou X,Wang M,Li W,Zhang JY,Zheng X,Tang KX,Sun LP. (2021) Discovery of 4-amino-1H-pyrazolo[3,4-d]pyrimidin derivatives as novel discoidin domain receptor 1 (DDR1) inhibitors., 29 [PMID:33246255] [10.1016/j.bmc.2020.115876] |
Source
Source(1):