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ID: ALA378003
Max Phase: Preclinical
Molecular Formula: C17H12N6
Molecular Weight: 300.33
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: c1ccc2c(-c3nc4cc(-n5ccnc5)ccc4[nH]3)[nH]nc2c1
Standard InChI: InChI=1S/C17H12N6/c1-2-4-13-12(3-1)16(22-21-13)17-19-14-6-5-11(9-15(14)20-17)23-8-7-18-10-23/h1-10H,(H,19,20)(H,21,22)
Standard InChI Key: MGCGYHDGYBKVBE-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: 300.33 | Molecular Weight (Monoisotopic): 300.1123 | AlogP: 3.29 | #Rotatable Bonds: 2 |
| Polar Surface Area: 75.18 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 9.55 | CX Basic pKa: 6.06 | CX LogP: 2.65 | CX LogD: 2.63 |
| Aromatic Rings: 5 | Heavy Atoms: 23 | QED Weighted: 0.53 | Np Likeness Score: -1.62 |
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):