| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA4165455
Max Phase: Preclinical
Molecular Formula: C31H28N4O5
Molecular Weight: 536.59
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COC(=O)c1ccc2c(c1)NC(=O)/C2=C(\Nc1ccc2c(c1)N(C(=O)CN1CCCC1=O)CC2)c1ccccc1
Standard InChI: InChI=1S/C31H28N4O5/c1-40-31(39)21-10-12-23-24(16-21)33-30(38)28(23)29(20-6-3-2-4-7-20)32-22-11-9-19-13-15-35(25(19)17-22)27(37)18-34-14-5-8-26(34)36/h2-4,6-7,9-12,16-17,32H,5,8,13-15,18H2,1H3,(H,33,38)/b29-28-
Standard InChI Key: LRNXJAKOQFCAJB-ZIADKAODSA-N
Associated Targets(Human)
Fibroblast growth factor receptor 1 9149 Activities
HERG 29587 Activities
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Vascular endothelial growth factor receptor 2 20924 Activities
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Platelet-derived growth factor receptor beta 5195 Activities
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Associated Targets(non-human)
Platelet-derived growth factor receptor 285 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: Small molecule | 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: 536.59 | Molecular Weight (Monoisotopic): 536.2060 | AlogP: 3.92 | #Rotatable Bonds: 6 |
| Polar Surface Area: 108.05 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 2 |
| #RO5 Violations: 1 | HBA (Lipinski): 9 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 10.86 | CX Basic pKa: | CX LogP: 2.44 | CX LogD: 2.44 |
| Aromatic Rings: 3 | Heavy Atoms: 40 | QED Weighted: 0.37 | Np Likeness Score: -0.99 |
References
| 1. Huang Z, Li H, Zhang Q, Lu F, Hong M, Zhang Z, Guo X, Zhu Y, Li S, Liu H.. (2017) Discovery of Indolinone-Based Multikinase Inhibitors as Potential Therapeutics for Idiopathic Pulmonary Fibrosis., 8 (11): [PMID:29152045] [10.1021/acsmedchemlett.7b00164] |
Source
Source(1):