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ID: ALA4878572
Max Phase: Preclinical
Molecular Formula: C23H17N3O2S2
Molecular Weight: 431.54
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CS(=O)(=O)c1ccc(-c2ccn3c(-c4ccc(-c5cccnc5)s4)cnc3c2)cc1
Standard InChI: InChI=1S/C23H17N3O2S2/c1-30(27,28)19-6-4-16(5-7-19)17-10-12-26-20(15-25-23(26)13-17)22-9-8-21(29-22)18-3-2-11-24-14-18/h2-15H,1H3
Standard InChI Key: YAHDNGVWTGJEGV-UHFFFAOYSA-N
Associated Targets(Human)
Tyrosine-protein kinase receptor FLT3 13481 Activities
Serine/threonine-protein kinase NEK2 3514 Activities
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MOLM-14 399 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: 431.54 | Molecular Weight (Monoisotopic): 431.0762 | AlogP: 5.20 | #Rotatable Bonds: 4 |
| Polar Surface Area: 64.33 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 0 |
| #RO5 Violations: 1 | HBA (Lipinski): 5 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: 5.42 | CX LogP: 3.02 | CX LogD: 3.01 |
| Aromatic Rings: 5 | Heavy Atoms: 30 | QED Weighted: 0.39 | Np Likeness Score: -1.28 |
References
| 1. Zhang L, Lakkaniga NR, Bharate JB, Mcconnell N, Wang X, Kharbanda A, Leung YK, Frett B, Shah NP, Li HY.. (2021) Discovery of imidazo[1,2-a]pyridine-thiophene derivatives as FLT3 and FLT3 mutants inhibitors for acute myeloid leukemia through structure-based optimization of an NEK2 inhibitor., 225 [PMID:34479037] [10.1016/j.ejmech.2021.113776] |
Source
Source(1):