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ID: ALA1985692
Max Phase: Preclinical
Molecular Formula: C11H16F3NO5
Molecular Weight: 299.25
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COC1CC(NC(=O)C(F)(F)F)C(OC(C)=O)C(C)O1
Standard InChI: InChI=1S/C11H16F3NO5/c1-5-9(20-6(2)16)7(4-8(18-3)19-5)15-10(17)11(12,13)14/h5,7-9H,4H2,1-3H3,(H,15,17)
Standard InChI Key: XMAFQPWDTCGCJH-UHFFFAOYSA-N
Associated Targets(Human)
MDA-N 28205 Activities
NCI-H23 49055 Activities
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SN12C 47755 Activities
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UO-31 46270 Activities
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DU-145 51482 Activities
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MOLT-4 49676 Activities
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NCI/ADR-RES 33767 Activities
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U-251 51189 Activities
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OVCAR-8 47708 Activities
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SNB-19 46794 Activities
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SR 39847 Activities
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MDA-MB-231 73002 Activities
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NCI-H322M 45589 Activities
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RPMI-8226 44974 Activities
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BT-549 31254 Activities
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UACC-62 47335 Activities
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NCI-H460 60772 Activities
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MDA-MB-435 38290 Activities
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CAKI-1 44928 Activities
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SF-295 48000 Activities
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IGROV-1 47897 Activities
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Hs-578T 29457 Activities
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786-0 47912 Activities
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CCRF-CEM 65223 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
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Mechanisms of Action
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Properties
| Molecular Weight: 299.25 | Molecular Weight (Monoisotopic): 299.0981 | AlogP: 0.75 | #Rotatable Bonds: 3 |
| Polar Surface Area: 73.86 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 7.15 | CX Basic pKa: | CX LogP: 0.94 | CX LogD: 0.58 |
| Aromatic Rings: 0 | Heavy Atoms: 20 | QED Weighted: 0.78 | Np Likeness Score: 1.34 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):