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ID: ALA4745937
Max Phase: Preclinical
Molecular Formula: C25H22N4O5
Molecular Weight: 458.47
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CC(C)(C)c1cc(NC(=O)Nc2ccc3oc(C(=O)c4cc5cc(O)ccc5[nH]4)cc3c2)no1
Standard InChI: InChI=1S/C25H22N4O5/c1-25(2,3)21-12-22(29-34-21)28-24(32)26-15-4-7-19-14(8-15)11-20(33-19)23(31)18-10-13-9-16(30)5-6-17(13)27-18/h4-12,27,30H,1-3H3,(H2,26,28,29,32)
Standard InChI Key: RADJMCVKNQBZOY-UHFFFAOYSA-N
Associated Targets(Human)
EJM 13 Activities
IM-9 160 Activities
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MV4-11 7307 Activities
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Tyrosine-protein kinase receptor FLT3 13481 Activities
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Tyrosine-protein kinase receptor RET 6732 Activities
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Mitogen-activated protein kinase kinase kinase kinase 4 2886 Activities
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Mixed lineage kinase 7 1473 Activities
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Discoidin domain-containing receptor 2 2199 Activities
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Serine/threonine-protein kinase PCTAIRE-1 829 Activities
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Nerve growth factor receptor Trk-A 7922 Activities
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Ephrin type-A receptor 7 1002 Activities
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EOL1 427 Activities
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HL-60 67320 Activities
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KG-1 867 Activities
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KG-1a 249 Activities
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MOLM-13 2241 Activities
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NOMO-1 191 Activities
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OCI-AML2 350 Activities
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OCI-AML-3 139 Activities
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THP-1 11052 Activities
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L-363 186 Activities
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LP-1 136 Activities
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OPM-2 216 Activities
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RPMI-8226 44974 Activities
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U-266 527 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: 458.47 | Molecular Weight (Monoisotopic): 458.1590 | AlogP: 5.78 | #Rotatable Bonds: 4 |
| Polar Surface Area: 133.39 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 4 |
| #RO5 Violations: 1 | HBA (Lipinski): 9 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 8.25 | CX Basic pKa: | CX LogP: 4.80 | CX LogD: 4.74 |
| Aromatic Rings: 5 | Heavy Atoms: 34 | QED Weighted: 0.25 | Np Likeness Score: -1.10 |
References
| 1. Sellmer A,Pilsl B,Beyer M,Pongratz H,Wirth L,Elz S,Dove S,Henninger SJ,Spiekermann K,Polzer H,Klaeger S,Kuster B,Böhmer FD,Fiebig HH,Krämer OH,Mahboobi S. (2020) A series of novel aryl-methanone derivatives as inhibitors of FMS-like tyrosine kinase 3 (FLT3) in FLT3-ITD-positive acute myeloid leukemia., 193 [PMID:32199135] [10.1016/j.ejmech.2020.112232] |
Source
Source(1):