| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA4787932
Max Phase: Preclinical
Molecular Formula: C33H33F3N8O2
Molecular Weight: 630.67
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CCN1CCN(Cc2ccc(C(=O)Nc3ccc(C)c(Oc4ccc(-c5n[nH]c6ncnc(N)c56)cc4)c3)cc2C(F)(F)F)CC1
Standard InChI: InChI=1S/C33H33F3N8O2/c1-3-43-12-14-44(15-13-43)18-23-6-5-22(16-26(23)33(34,35)36)32(45)40-24-9-4-20(2)27(17-24)46-25-10-7-21(8-11-25)29-28-30(37)38-19-39-31(28)42-41-29/h4-11,16-17,19H,3,12-15,18H2,1-2H3,(H,40,45)(H3,37,38,39,41,42)
Standard InChI Key: YUHSKWHUZPOXGI-UHFFFAOYSA-N
Associated Targets(Human)
Epithelial discoidin domain-containing receptor 1 1050 Activities
HCT-116 91556 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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MDA-MB-231 73002 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: 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 |
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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: 630.67 | Molecular Weight (Monoisotopic): 630.2679 | AlogP: 6.11 | #Rotatable Bonds: 8 |
| Polar Surface Area: 125.29 | Molecular Species: BASE | HBA: 8 | HBD: 3 |
| #RO5 Violations: 2 | HBA (Lipinski): 10 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 6.88 | CX Basic pKa: 10.37 | CX LogP: 5.45 | CX LogD: 5.07 |
| Aromatic Rings: 5 | Heavy Atoms: 46 | QED Weighted: 0.19 | Np Likeness Score: -1.45 |
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):