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ID: ALA4637109
Max Phase: Preclinical
Molecular Formula: C10H11F3N2O4
Molecular Weight: 280.20
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: O=[N+]([O-])c1ccc(NC(CO)CO)cc1C(F)(F)F
Standard InChI: InChI=1S/C10H11F3N2O4/c11-10(12,13)8-3-6(14-7(4-16)5-17)1-2-9(8)15(18)19/h1-3,7,14,16-17H,4-5H2
Standard InChI Key: VWOPDRFTVLAIJW-UHFFFAOYSA-N
Associated Targets(Human)
MCF7 126967 Activities
MDA-MB-231 73002 Activities
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MDA-MB-468 9477 Activities
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SK-BR-3 5175 Activities
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T47D 39041 Activities
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Caco-2 12174 Activities
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HCT-116 91556 Activities
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HT-29 80576 Activities
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SW48 312 Activities
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A549 127892 Activities
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NCI-H1299 3248 Activities
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CNE 323 Activities
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SUNE1 143 Activities
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SH-SY5Y 11521 Activities
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ASPC1 1310 Activities
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BXPC-3 2997 Activities
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SW1990 722 Activities
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MCF-10A 2462 Activities
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MRC5 9203 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: 280.20 | Molecular Weight (Monoisotopic): 280.0671 | AlogP: 1.38 | #Rotatable Bonds: 5 |
| Polar Surface Area: 95.63 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 0.55 | CX LogP: 0.94 | CX LogD: 0.94 |
| Aromatic Rings: 1 | Heavy Atoms: 19 | QED Weighted: 0.56 | Np Likeness Score: -1.16 |
References
| 1. Chappel L, Wong LC, Leong CO, Mai CW, Meikle IT, Stanforth SP, Truong TV.. (2020) The synthesis of trifluoromethylated N-nitroaryl-2-amino-1,3-dichloropropane derivatives and their evaluation as potential anti-cancer agents., 30 (4): [PMID:31882300] [10.1016/j.bmcl.2019.126910] |
Source
Source(1):