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ID: ALA4170680
Max Phase: Preclinical
Molecular Formula: C33H35N5O4
Molecular Weight: 565.67
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COC(=O)c1ccc2c(c1)NC(=O)/C2=C(\Nc1ccc(N2C(=O)CC[C@@H]2CN2CCN(C)CC2)cc1)c1ccccc1
Standard InChI: InChI=1S/C33H35N5O4/c1-36-16-18-37(19-17-36)21-26-13-15-29(39)38(26)25-11-9-24(10-12-25)34-31(22-6-4-3-5-7-22)30-27-14-8-23(33(41)42-2)20-28(27)35-32(30)40/h3-12,14,20,26,34H,13,15-19,21H2,1-2H3,(H,35,40)/b31-30-/t26-/m1/s1
Standard InChI Key: GJWFUGSRILNJBR-BSMSPWIMSA-N
Associated Targets(Human)
HERG 29587 Activities
Vascular endothelial growth factor receptor 2 20924 Activities
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Platelet-derived growth factor receptor beta 5195 Activities
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Fibroblast growth factor receptor 1 9149 Activities
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Associated Targets(non-human)
Platelet-derived growth factor receptor 285 Activities
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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: 565.67 | Molecular Weight (Monoisotopic): 565.2689 | AlogP: 4.15 | #Rotatable Bonds: 7 |
| Polar Surface Area: 94.22 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 2 |
| #RO5 Violations: 1 | HBA (Lipinski): 9 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 10.86 | CX Basic pKa: 7.79 | CX LogP: 3.20 | CX LogD: 2.66 |
| Aromatic Rings: 3 | Heavy Atoms: 42 | QED Weighted: 0.33 | Np Likeness Score: -0.74 |
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):