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ID: ALA377230
Max Phase: Preclinical
Molecular Formula: C25H27F3N6
Molecular Weight: 468.53
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: FC(F)(F)c1ccc2c(-c3nc4cc(N5CCC(N6CCCCC6)CC5)ccc4[nH]3)[nH]nc2c1
Standard InChI: InChI=1S/C25H27F3N6/c26-25(27,28)16-4-6-19-21(14-16)31-32-23(19)24-29-20-7-5-18(15-22(20)30-24)34-12-8-17(9-13-34)33-10-2-1-3-11-33/h4-7,14-15,17H,1-3,8-13H2,(H,29,30)(H,31,32)
Standard InChI Key: MZEOWSVWCPCLAR-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: 468.53 | Molecular Weight (Monoisotopic): 468.2249 | AlogP: 5.58 | #Rotatable Bonds: 3 |
| Polar Surface Area: 63.84 | Molecular Species: BASE | HBA: 4 | HBD: 2 |
| #RO5 Violations: 1 | HBA (Lipinski): 6 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 9.36 | CX Basic pKa: 10.00 | CX LogP: 3.98 | CX LogD: 2.36 |
| Aromatic Rings: 4 | Heavy Atoms: 34 | QED Weighted: 0.41 | Np Likeness Score: -1.22 |
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):