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ID: ALA4540195
Max Phase: Preclinical
Molecular Formula: C36H38F3N5O9S2
Molecular Weight: 805.85
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: O=C(CCC(=O)N1CCN(CCCN2c3ccccc3Sc3ccc(C(F)(F)F)cc32)CC1)OCCOCCOc1no[n+]([O-])c1S(=O)(=O)c1ccccc1
Standard InChI: InChI=1S/C36H38F3N5O9S2/c37-36(38,39)26-11-12-31-29(25-26)43(28-9-4-5-10-30(28)54-31)16-6-15-41-17-19-42(20-18-41)32(45)13-14-33(46)51-23-21-50-22-24-52-34-35(44(47)53-40-34)55(48,49)27-7-2-1-3-8-27/h1-5,7-12,25H,6,13-24H2
Standard InChI Key: LVKDEJSIGUTXER-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: 805.85 | Molecular Weight (Monoisotopic): 805.2063 | AlogP: 4.72 | #Rotatable Bonds: 16 |
| Polar Surface Area: 158.66 | Molecular Species: NEUTRAL | HBA: 13 | HBD: 0 |
| #RO5 Violations: 2 | HBA (Lipinski): 14 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: | CX Basic pKa: 6.82 | CX LogP: 3.48 | CX LogD: 3.37 |
| Aromatic Rings: 4 | Heavy Atoms: 55 | QED Weighted: 0.09 | Np Likeness Score: -1.38 |
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):