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ID: ALA2158526
Max Phase: Preclinical
Molecular Formula: C29H36N6O4S
Molecular Weight: 564.71
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1cc(C2CCN(C[C@@H](C)O)CC2)ccc1Nc1ncc2ccc(-c3ccccc3N(C)S(C)(=O)=O)n2n1
Standard InChI: InChI=1S/C29H36N6O4S/c1-20(36)19-34-15-13-21(14-16-34)22-9-11-25(28(17-22)39-3)31-29-30-18-23-10-12-27(35(23)32-29)24-7-5-6-8-26(24)33(2)40(4,37)38/h5-12,17-18,20-21,36H,13-16,19H2,1-4H3,(H,31,32)/t20-/m1/s1
Standard InChI Key: ROGKAFOTXRPAFP-HXUWFJFHSA-N
Associated Targets(Human)
NPM/ALK (Nucleophosmin/ALK tyrosine kinase receptor) 119 Activities
ALK tyrosine kinase receptor 7132 Activities
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Liver microsomes 16955 Activities
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Associated Targets(non-human)
Liver microsomes 8692 Activities
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Liver 8163 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: 564.71 | Molecular Weight (Monoisotopic): 564.2519 | AlogP: 4.10 | #Rotatable Bonds: 9 |
| Polar Surface Area: 112.30 | Molecular Species: BASE | HBA: 9 | HBD: 2 |
| #RO5 Violations: 1 | HBA (Lipinski): 10 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 12.19 | CX Basic pKa: 9.19 | CX LogP: 3.14 | CX LogD: 1.34 |
| Aromatic Rings: 4 | Heavy Atoms: 40 | QED Weighted: 0.31 | Np Likeness Score: -1.13 |
References
| 1. Mesaros EF, Thieu TV, Wells GJ, Zificsak CA, Wagner JC, Breslin HJ, Tripathy R, Diebold JL, McHugh RJ, Wohler AT, Quail MR, Wan W, Lu L, Huang Z, Albom MS, Angeles TS, Wells-Knecht KJ, Aimone LD, Cheng M, Ator MA, Ott GR, Dorsey BD.. (2012) Strategies to mitigate the bioactivation of 2-anilino-7-aryl-pyrrolo[2,1-f][1,2,4]triazines: identification of orally bioavailable, efficacious ALK inhibitors., 55 (1): [PMID:22141319] [10.1021/jm2010767] |
Source
Source(1):