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ID: ALA208775
Max Phase: Preclinical
Molecular Formula: C21H23N5O
Molecular Weight: 361.45
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: c1ccc2c(-c3nc4cc(OCCCN5CCCC5)ccc4[nH]3)[nH]nc2c1
Standard InChI: InChI=1S/C21H23N5O/c1-2-7-17-16(6-1)20(25-24-17)21-22-18-9-8-15(14-19(18)23-21)27-13-5-12-26-10-3-4-11-26/h1-2,6-9,14H,3-5,10-13H2,(H,22,23)(H,24,25)
Standard InChI Key: GFMYTWVSAZEZRD-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: 361.45 | Molecular Weight (Monoisotopic): 361.1903 | AlogP: 3.97 | #Rotatable Bonds: 6 |
| Polar Surface Area: 69.83 | Molecular Species: BASE | HBA: 4 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 9.74 | CX Basic pKa: 9.10 | CX LogP: 2.63 | CX LogD: 1.32 |
| Aromatic Rings: 4 | Heavy Atoms: 27 | QED Weighted: 0.51 | Np Likeness Score: -1.21 |
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):