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ID: ALA380372
Max Phase: Preclinical
Molecular Formula: C26H30N6O2
Molecular Weight: 458.57
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COC(=O)c1ccc2[nH]nc(-c3nc4cc(N5CCC(N6CCCCC6)CC5)ccc4[nH]3)c2c1
Standard InChI: InChI=1S/C26H30N6O2/c1-34-26(33)17-5-7-21-20(15-17)24(30-29-21)25-27-22-8-6-19(16-23(22)28-25)32-13-9-18(10-14-32)31-11-3-2-4-12-31/h5-8,15-16,18H,2-4,9-14H2,1H3,(H,27,28)(H,29,30)
Standard InChI Key: HUQYQFBIFGUUQQ-UHFFFAOYSA-N
Associated Targets(Human)
HMEC 560 Activities
Fibroblast growth factor receptor 1 9149 Activities
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Vascular endothelial growth factor receptor 1 6262 Activities
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Associated Targets(non-human)
Platelet-derived growth factor receptor beta 494 Activities
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Vascular endothelial growth factor receptor 2 134 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: 458.57 | Molecular Weight (Monoisotopic): 458.2430 | AlogP: 4.35 | #Rotatable Bonds: 4 |
| Polar Surface Area: 90.14 | Molecular Species: BASE | HBA: 6 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 10.68 | CX Basic pKa: 9.76 | CX LogP: 3.68 | CX LogD: 1.60 |
| Aromatic Rings: 4 | Heavy Atoms: 34 | QED Weighted: 0.44 | Np Likeness Score: -1.18 |
References
| 1. McBride CM, Renhowe PA, Heise C, Jansen JM, Lapointe G, Ma S, Piñeda R, Vora J, Wiesmann M, Shafer CM.. (2006) Design and structure-activity relationship of 3-benzimidazol-2-yl-1H-indazoles as inhibitors of receptor tyrosine kinases., 16 (13): [PMID:16603352] [10.1016/j.bmcl.2006.03.069] |
Source
Source(1):