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ID: ALA212429
Max Phase: Preclinical
Molecular Formula: C21H24N6
Molecular Weight: 360.47
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CN1CCC(N(C)c2ccc3[nH]c(-c4[nH]nc5ccccc45)nc3c2)CC1
Standard InChI: InChI=1S/C21H24N6/c1-26-11-9-14(10-12-26)27(2)15-7-8-18-19(13-15)23-21(22-18)20-16-5-3-4-6-17(16)24-25-20/h3-8,13-14H,9-12H2,1-2H3,(H,22,23)(H,24,25)
Standard InChI Key: AEXAYHMFAIXNSU-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: 360.47 | Molecular Weight (Monoisotopic): 360.2062 | AlogP: 3.64 | #Rotatable Bonds: 3 |
| Polar Surface Area: 63.84 | Molecular Species: BASE | HBA: 4 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 9.62 | CX Basic pKa: 8.67 | CX LogP: 2.73 | CX LogD: 1.65 |
| Aromatic Rings: 4 | Heavy Atoms: 27 | QED Weighted: 0.59 | Np Likeness Score: -1.14 |
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):