| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5092567
Max Phase: Preclinical
Molecular Formula: C23H14F9N3O6S2
Molecular Weight: 663.50
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: COC(=O)/C=C1\S/C(=N\N=C\c2ccc(OS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cc2)N(c2ccccc2)C1=O
Standard InChI: InChI=1S/C23H14F9N3O6S2/c1-40-17(36)11-16-18(37)35(14-5-3-2-4-6-14)19(42-16)34-33-12-13-7-9-15(10-8-13)41-43(38,39)23(31,32)21(26,27)20(24,25)22(28,29)30/h2-12H,1H3/b16-11-,33-12+,34-19-
Standard InChI Key: LDQHCKDKEYTNLT-IJYVDFDLSA-N
Associated Targets(Human)
UACC-62 47335 Activities
MCF7 126967 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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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 |
|---|
Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
Properties
| Molecular Weight: 663.50 | Molecular Weight (Monoisotopic): 663.0180 | AlogP: 5.35 | #Rotatable Bonds: 9 |
| Polar Surface Area: 114.70 | Molecular Species: NEUTRAL | HBA: 9 | HBD: 0 |
| #RO5 Violations: 2 | HBA (Lipinski): 9 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 6.38 | CX LogD: 6.38 |
| Aromatic Rings: 2 | Heavy Atoms: 43 | QED Weighted: 0.09 | Np Likeness Score: -0.95 |
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):