| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA4540600
Max Phase: Preclinical
Molecular Formula: C35H39N5O9S2
Molecular Weight: 737.86
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: O=C(CCC(=O)N1CCN(CCCN2c3ccccc3Sc3ccccc32)CC1)OCCOCCOc1no[n+]([O-])c1S(=O)(=O)c1ccccc1
Standard InChI: InChI=1S/C35H39N5O9S2/c41-32(38-21-19-37(20-22-38)17-8-18-39-28-11-4-6-13-30(28)50-31-14-7-5-12-29(31)39)15-16-33(42)47-25-23-46-24-26-48-34-35(40(43)49-36-34)51(44,45)27-9-2-1-3-10-27/h1-7,9-14H,8,15-26H2
Standard InChI Key: ADVGEBIOZIBEDX-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: 737.86 | Molecular Weight (Monoisotopic): 737.2189 | AlogP: 3.70 | #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: 6.87 | CX LogP: 2.59 | CX LogD: 2.48 |
| Aromatic Rings: 4 | Heavy Atoms: 51 | QED Weighted: 0.09 | Np Likeness Score: -1.22 |
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):