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ID: ALA4447685
Max Phase: Preclinical
Molecular Formula: C23H23N7O3
Molecular Weight: 445.48
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CC(C)(C)c1cc(NC(=O)COC(=O)c2ccc(-n3cnnn3)cc2)n(-c2ccccc2)n1
Standard InChI: InChI=1S/C23H23N7O3/c1-23(2,3)19-13-20(30(26-19)18-7-5-4-6-8-18)25-21(31)14-33-22(32)16-9-11-17(12-10-16)29-15-24-27-28-29/h4-13,15H,14H2,1-3H3,(H,25,31)
Standard InChI Key: PRZQRZSCFWKYBL-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: 445.48 | Molecular Weight (Monoisotopic): 445.1862 | AlogP: 2.94 | #Rotatable Bonds: 6 |
| Polar Surface Area: 116.82 | Molecular Species: NEUTRAL | HBA: 9 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 10 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 12.21 | CX Basic pKa: 1.97 | CX LogP: 4.03 | CX LogD: 4.03 |
| Aromatic Rings: 4 | Heavy Atoms: 33 | QED Weighted: 0.45 | Np Likeness Score: -2.38 |
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):