| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA4794626
Max Phase: Preclinical
Molecular Formula: C30H28BrN7O3
Molecular Weight: 614.50
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: Cc1ccc(NC(=O)c2ccc(CN3CCOCC3)c(Br)c2)cc1Oc1ccc(-c2n[nH]c3ncnc(N)c23)cc1
Standard InChI: InChI=1S/C30H28BrN7O3/c1-18-2-7-22(35-30(39)20-3-4-21(24(31)14-20)16-38-10-12-40-13-11-38)15-25(18)41-23-8-5-19(6-9-23)27-26-28(32)33-17-34-29(26)37-36-27/h2-9,14-15,17H,10-13,16H2,1H3,(H,35,39)(H3,32,33,34,36,37)
Standard InChI Key: OXKIPVSNVYWLJU-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: 614.50 | Molecular Weight (Monoisotopic): 613.1437 | AlogP: 5.55 | #Rotatable Bonds: 7 |
| Polar Surface Area: 131.28 | Molecular Species: NEUTRAL | HBA: 8 | HBD: 3 |
| #RO5 Violations: 2 | HBA (Lipinski): 10 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 9.43 | CX Basic pKa: 5.23 | CX LogP: 5.14 | CX LogD: 5.12 |
| Aromatic Rings: 5 | Heavy Atoms: 41 | QED Weighted: 0.22 | Np Likeness Score: -1.49 |
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):