ID: ALA2093831
Chembl Id: CHEMBL2093831
Cas Number: 898617-80-6
PubChem CID: 16832665
Max Phase: Preclinical
Molecular Formula: C21H20ClFN6O2
Molecular Weight: 442.88
Molecule Type: Small molecule
Associated Items:
Synonyms: TDR82697 | 898617-80-6|1-[3-({4-[(3-chloro-4-fluorophenyl)amino]-6-(morpholin-4-yl)-1,3,5-triazin-2-yl}amino)phenyl]ethan-1-one|CHEMBL2093831|TDR82697|AKOS016374913|AB00688630-01|F2703-0259|1-(3-((4-((3-chloro-4-fluorophenyl)amino)-6-morpholino-1,3,5-triazin-2-yl)amino)phenyl)ethanone|1-[3-[[4-(3-chloro-4-fluoroanilino)-6-morpholin-4-yl-1,3,5-triazin-2-yl]amino]phenyl]ethanone
Canonical SMILES: CC(=O)c1cccc(Nc2nc(Nc3ccc(F)c(Cl)c3)nc(N3CCOCC3)n2)c1
Standard InChI: InChI=1S/C21H20ClFN6O2/c1-13(30)14-3-2-4-15(11-14)24-19-26-20(25-16-5-6-18(23)17(22)12-16)28-21(27-19)29-7-9-31-10-8-29/h2-6,11-12H,7-10H2,1H3,(H2,24,25,26,27,28)
Standard InChI Key: MCFMPYWBLOBKSF-UHFFFAOYSA-N
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| 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 |
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
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| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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| Molecular Weight: 442.88 | Molecular Weight (Monoisotopic): 442.1320 | AlogP: 4.19 | #Rotatable Bonds: 6 |
| Polar Surface Area: 92.27 | Molecular Species: NEUTRAL | HBA: 8 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 12.22 | CX Basic pKa: 5.77 | CX LogP: 4.97 | CX LogD: 4.96 |
| Aromatic Rings: 3 | Heavy Atoms: 31 | QED Weighted: 0.55 | Np Likeness Score: -1.89 |
| 1. Solomon Nwaka, Dominique Besson, Bernadette Ramirez, Louis Maes, An Matheeussen, Quentin Bickle, Nuha R. Mansour, Fouad Yousif, Simon Townson, Suzanne Gokool, Fidelis Cho-Ngwa, Moses Samje, Shailja Misra-Bhattacharya, P. K. Murthy, Foluke Fakorede, Jean-Marc Paris, Clive Yeates, Robert Ridley, Wesley C. Van Voorhis, Timothy Geary. WHO-TDR NTD Screening, [10.6019/CHEMBL2093137] |
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