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ID: ALA4559340
Max Phase: Preclinical
Molecular Formula: C20H23F3N2O2S
Molecular Weight: 412.48
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: OCCN(CCO)CCCN1c2ccccc2Sc2ccc(C(F)(F)F)cc21
Standard InChI: InChI=1S/C20H23F3N2O2S/c21-20(22,23)15-6-7-19-17(14-15)25(16-4-1-2-5-18(16)28-19)9-3-8-24(10-12-26)11-13-27/h1-2,4-7,14,26-27H,3,8-13H2
Standard InChI Key: PYPRDWVJNSDRQC-UHFFFAOYSA-N
Associated Targets(Human)
SUM-159-PT 149 Activities
MDA-MB-231 73002 Activities
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MCF7 126967 Activities
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SK-BR-3 5175 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: 412.48 | Molecular Weight (Monoisotopic): 412.1432 | AlogP: 3.98 | #Rotatable Bonds: 8 |
| Polar Surface Area: 46.94 | Molecular Species: BASE | HBA: 5 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 8.66 | CX LogP: 3.43 | CX LogD: 2.15 |
| Aromatic Rings: 2 | Heavy Atoms: 28 | QED Weighted: 0.69 | Np Likeness Score: -1.41 |
References
| 1. Gao Y, Sun TY, Bai WF, Bai CG.. (2019) Design, synthesis and evaluation of novel phenothiazine derivatives as inhibitors of breast cancer stem cells., 183 [PMID:31541872] [10.1016/j.ejmech.2019.111692] |
Source
Source(1):