| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA4797161
Max Phase: Preclinical
Molecular Formula: C30H29N7O3
Molecular Weight: 535.61
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: Cc1ccc(NC(=O)c2ccc(CN3CCOCC3)cc2)cc1Oc1ccc(-c2n[nH]c3ncnc(N)c23)cc1
Standard InChI: InChI=1S/C30H29N7O3/c1-19-2-9-23(34-30(38)22-5-3-20(4-6-22)17-37-12-14-39-15-13-37)16-25(19)40-24-10-7-21(8-11-24)27-26-28(31)32-18-33-29(26)36-35-27/h2-11,16,18H,12-15,17H2,1H3,(H,34,38)(H3,31,32,33,35,36)
Standard InChI Key: HQINFJBMNVQDRJ-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: 535.61 | Molecular Weight (Monoisotopic): 535.2332 | AlogP: 4.79 | #Rotatable Bonds: 7 |
| Polar Surface Area: 131.28 | Molecular Species: NEUTRAL | HBA: 8 | HBD: 3 |
| #RO5 Violations: 1 | HBA (Lipinski): 10 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 9.43 | CX Basic pKa: 6.44 | CX LogP: 4.37 | CX LogD: 4.15 |
| Aromatic Rings: 5 | Heavy Atoms: 40 | QED Weighted: 0.27 | Np Likeness Score: -1.43 |
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):