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ID: ALA379108
Max Phase: Preclinical
Molecular Formula: C31H41N7
Molecular Weight: 511.72
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: c1cc2[nH]nc(-c3nc4cc(N5CCC(N6CCCCC6)CC5)ccc4[nH]3)c2cc1NCC1CCCCC1
Standard InChI: InChI=1S/C31H41N7/c1-3-7-22(8-4-1)21-32-23-9-11-27-26(19-23)30(36-35-27)31-33-28-12-10-25(20-29(28)34-31)38-17-13-24(14-18-38)37-15-5-2-6-16-37/h9-12,19-20,22,24,32H,1-8,13-18,21H2,(H,33,34)(H,35,36)
Standard InChI Key: HMKZBWZSRGIVPM-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: 511.72 | Molecular Weight (Monoisotopic): 511.3423 | AlogP: 6.55 | #Rotatable Bonds: 6 |
| Polar Surface Area: 75.87 | Molecular Species: BASE | HBA: 5 | HBD: 3 |
| #RO5 Violations: 2 | HBA (Lipinski): 7 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 11.15 | CX Basic pKa: 9.80 | CX LogP: 5.32 | CX LogD: 3.18 |
| Aromatic Rings: 4 | Heavy Atoms: 38 | QED Weighted: 0.27 | 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):