| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA4519439
Max Phase: Preclinical
Molecular Formula: C20H26N2O2S2
Molecular Weight: 390.57
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CSc1ccc2c(c1)N(CCCN(CCO)CCO)c1ccccc1S2
Standard InChI: InChI=1S/C20H26N2O2S2/c1-25-16-7-8-20-18(15-16)22(17-5-2-3-6-19(17)26-20)10-4-9-21(11-13-23)12-14-24/h2-3,5-8,15,23-24H,4,9-14H2,1H3
Standard InChI Key: KGORVWLALNEXDH-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: 390.57 | Molecular Weight (Monoisotopic): 390.1436 | AlogP: 3.69 | #Rotatable Bonds: 9 |
| Polar Surface Area: 46.94 | Molecular Species: BASE | HBA: 6 | 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: 3.18 | CX LogD: 1.90 |
| Aromatic Rings: 2 | Heavy Atoms: 26 | QED Weighted: 0.64 | Np Likeness Score: -1.40 |
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):