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ID: ALA379740
Max Phase: Preclinical
Molecular Formula: C29H38N8O
Molecular Weight: 514.68
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC(C)(C)NC(=O)Nc1cccc2[nH]nc(-c3nc4cc(N5CCC(N6CCCCC6)CC5)ccc4[nH]3)c12
Standard InChI: InChI=1S/C29H38N8O/c1-29(2,3)33-28(38)32-22-8-7-9-23-25(22)26(35-34-23)27-30-21-11-10-20(18-24(21)31-27)37-16-12-19(13-17-37)36-14-5-4-6-15-36/h7-11,18-19H,4-6,12-17H2,1-3H3,(H,30,31)(H,34,35)(H2,32,33,38)
Standard InChI Key: RQIXEOXMOHDTLC-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: 514.68 | Molecular Weight (Monoisotopic): 514.3169 | AlogP: 5.48 | #Rotatable Bonds: 4 |
| Polar Surface Area: 104.97 | Molecular Species: BASE | HBA: 5 | HBD: 4 |
| #RO5 Violations: 2 | HBA (Lipinski): 9 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 10.88 | CX Basic pKa: 9.78 | CX LogP: 3.89 | CX LogD: 1.77 |
| Aromatic Rings: 4 | Heavy Atoms: 38 | QED Weighted: 0.29 | Np Likeness Score: -1.47 |
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):