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ID: ALA4555143
Max Phase: Preclinical
Molecular Formula: C22H23N7OS
Molecular Weight: 433.54
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CC(C)(C)c1cc(NC(=O)CSc2nnnn2-c2ccccc2)n(-c2ccccc2)n1
Standard InChI: InChI=1S/C22H23N7OS/c1-22(2,3)18-14-19(28(25-18)16-10-6-4-7-11-16)23-20(30)15-31-21-24-26-27-29(21)17-12-8-5-9-13-17/h4-14H,15H2,1-3H3,(H,23,30)
Standard InChI Key: KZFPHKZQVCYHEZ-UHFFFAOYSA-N
Associated Targets(Human)
Nerve growth factor receptor Trk-A 7922 Activities
Neurotrophic tyrosine kinase receptor type 2 3279 Activities
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Transcription factor NF-E2 45 kDa subunit 2 Activities
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Associated Targets(non-human)
Nerve growth factor receptor Trk-A 41 Activities
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Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Unknown | 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: 433.54 | Molecular Weight (Monoisotopic): 433.1685 | AlogP: 3.88 | #Rotatable Bonds: 6 |
| Polar Surface Area: 90.52 | Molecular Species: NEUTRAL | HBA: 8 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 12.55 | CX Basic pKa: 1.99 | CX LogP: 5.03 | CX LogD: 5.03 |
| Aromatic Rings: 4 | Heavy Atoms: 31 | QED Weighted: 0.46 | Np Likeness Score: -2.51 |
References
| 1. Subramanian G, Bowen SJ, Zhu Y, Roush N, Zachary T, Javens C, Williams T, Janssen A, Gonzales A.. (2019) Type 2 inhibitor leads of human tropomyosin receptor kinase (hTrkA)., 29 (19): [PMID:31444087] [10.1016/j.bmcl.2019.126624] |
Source
Source(1):