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ID: ALA4857808
Max Phase: Preclinical
Molecular Formula: C22H25ClN6O2
Molecular Weight: 440.94
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: COC(=O)NC12CCC(n3cc(-c4ccc(Cl)c(N)c4)c4c(N)ncnc43)(CC1)CC2
Standard InChI: InChI=1S/C22H25ClN6O2/c1-31-20(30)28-21-4-7-22(8-5-21,9-6-21)29-11-14(13-2-3-15(23)16(24)10-13)17-18(25)26-12-27-19(17)29/h2-3,10-12H,4-9,24H2,1H3,(H,28,30)(H2,25,26,27)
Standard InChI Key: NWKUBTQEYKTRNT-UHFFFAOYSA-N
Associated Targets(Human)
Kinesin-1 heavy chain/ Tyrosine-protein kinase receptor RET 150 Activities
Vascular endothelial growth factor receptor 2 20924 Activities
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Coiled-coil domain-containing protein 6/Tyrosine-protein kinase receptor RET 83 Activities
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HERG 29587 Activities
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Associated Targets(non-human)
BaF3 4657 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: 440.94 | Molecular Weight (Monoisotopic): 440.1728 | AlogP: 4.07 | #Rotatable Bonds: 3 |
| Polar Surface Area: 121.08 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 5 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 6.13 | CX LogP: 2.92 | CX LogD: 2.90 |
| Aromatic Rings: 3 | Heavy Atoms: 31 | QED Weighted: 0.53 | Np Likeness Score: -0.51 |
References
| 1. Mathison CJN, Yang Y, Nelson J, Huang Z, Jiang J, Chianelli D, Rucker PV, Roland J, Xie YF, Epple R, Bursulaya B, Lee C, Gao MY, Shaffer J, Briones S, Sarkisova Y, Galkin A, Li L, Li N, Li C, Hua S, Kasibhatla S, Kinyamu-Akunda J, Kikkawa R, Molteni V, Tellew JE.. (2021) Antitarget Selectivity and Tolerability of Novel Pyrrolo[2,3-d]pyrimidine RET Inhibitors., 12 (12.0): [PMID:34917254] [10.1021/acsmedchemlett.1c00450] |
Source
Source(1):