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ID: ALA425247
Max Phase: Preclinical
Molecular Formula: C31H34N6O
Molecular Weight: 506.65
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: c1ccc(COc2cccc3[nH]nc(-c4nc5cc(N6CCC(N7CCCCC7)CC6)ccc5[nH]4)c23)cc1
Standard InChI: InChI=1S/C31H34N6O/c1-3-8-22(9-4-1)21-38-28-11-7-10-26-29(28)30(35-34-26)31-32-25-13-12-24(20-27(25)33-31)37-18-14-23(15-19-37)36-16-5-2-6-17-36/h1,3-4,7-13,20,23H,2,5-6,14-19,21H2,(H,32,33)(H,34,35)
Standard InChI Key: WDNZQFHFETZMGC-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: 506.65 | Molecular Weight (Monoisotopic): 506.2794 | AlogP: 6.14 | #Rotatable Bonds: 6 |
| Polar Surface Area: 73.07 | Molecular Species: BASE | HBA: 5 | HBD: 2 |
| #RO5 Violations: 2 | HBA (Lipinski): 7 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 10.96 | CX Basic pKa: 9.78 | CX LogP: 5.28 | CX LogD: 3.16 |
| Aromatic Rings: 5 | Heavy Atoms: 38 | QED Weighted: 0.29 | Np Likeness Score: -1.10 |
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):