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ID: ALA5081309
Max Phase: Preclinical
Molecular Formula: C20H14F3N3O3S
Molecular Weight: 433.41
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: COC(=O)/C=C1\S/C(=N\N=C\c2ccc(C(F)(F)F)cc2)N(c2ccccc2)C1=O
Standard InChI: InChI=1S/C20H14F3N3O3S/c1-29-17(27)11-16-18(28)26(15-5-3-2-4-6-15)19(30-16)25-24-12-13-7-9-14(10-8-13)20(21,22)23/h2-12H,1H3/b16-11-,24-12+,25-19-
Standard InChI Key: MILMQRXURVRDIG-NUNJCAKTSA-N
Associated Targets(Human)
HL-60(TB) 4309 Activities
K562 73714 Activities
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MOLT-4 49676 Activities
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SR 39847 Activities
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A549 127892 Activities
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HOP-62 47048 Activities
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HOP-92 41141 Activities
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NCI-H23 49055 Activities
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HCT-116 91556 Activities
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SF-268 49410 Activities
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SF-295 48000 Activities
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SF-539 44845 Activities
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SNB-19 46794 Activities
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SNB-75 44215 Activities
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U-251 51189 Activities
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LOX IMVI 44321 Activities
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UACC-62 47335 Activities
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OVCAR-8 47708 Activities
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NCI/ADR-RES 33767 Activities
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786-0 47912 Activities
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ACHN 49357 Activities
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CAKI-1 44928 Activities
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SN12C 47755 Activities
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UO-31 46270 Activities
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MCF7 126967 Activities
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MDA-MB-231 73002 Activities
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BT-549 31254 Activities
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T47D 39041 Activities
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MDA-MB-468 9477 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: 433.41 | Molecular Weight (Monoisotopic): 433.0708 | AlogP: 4.23 | #Rotatable Bonds: 4 |
| Polar Surface Area: 71.33 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 4.57 | CX LogD: 4.57 |
| Aromatic Rings: 2 | Heavy Atoms: 30 | QED Weighted: 0.31 | Np Likeness Score: -1.42 |
References
| 1. Tantawy AH, El-Behairy MF, Abd-Allah WH, Jiang H, Wang MQ, Marzouk AA.. (2021) Design, Synthesis, Biological Evaluation, and Computational Studies of Novel Fluorinated Candidates as PI3K Inhibitors: Targeting Fluorophilic Binding Sites., 64 (23.0): [PMID:34791873] [10.1021/acs.jmedchem.1c01674] |
Source
Source(1):