| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA4787522
Max Phase: Preclinical
Molecular Formula: C32H30F3N7O2
Molecular Weight: 601.63
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: Cc1ccc(NC(=O)c2ccc(CN3CCCCC3)c(C(F)(F)F)c2)cc1Oc1ccc(-c2n[nH]c3ncnc(N)c23)cc1
Standard InChI: InChI=1S/C32H30F3N7O2/c1-19-5-10-23(39-31(43)21-6-7-22(25(15-21)32(33,34)35)17-42-13-3-2-4-14-42)16-26(19)44-24-11-8-20(9-12-24)28-27-29(36)37-18-38-30(27)41-40-28/h5-12,15-16,18H,2-4,13-14,17H2,1H3,(H,39,43)(H3,36,37,38,40,41)
Standard InChI Key: GTXHCGTZSSVEFO-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
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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: 601.63 | Molecular Weight (Monoisotopic): 601.2413 | AlogP: 6.96 | #Rotatable Bonds: 7 |
| Polar Surface Area: 122.05 | Molecular Species: BASE | HBA: 7 | HBD: 3 |
| #RO5 Violations: 2 | HBA (Lipinski): 9 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 6.84 | CX Basic pKa: 10.16 | CX LogP: 6.16 | CX LogD: 5.92 |
| Aromatic Rings: 5 | Heavy Atoms: 44 | QED Weighted: 0.18 | Np Likeness Score: -1.42 |
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):