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ID: ALA4553190
Max Phase: Preclinical
Molecular Formula: C36H41N5O9S3
Molecular Weight: 783.95
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CSc1ccc2c(c1)N(CCCN1CCN(C(=O)CCC(=O)OCCOCCOc3no[n+]([O-])c3S(=O)(=O)c3ccccc3)CC1)c1ccccc1S2
Standard InChI: InChI=1S/C36H41N5O9S3/c1-51-27-12-13-32-30(26-27)40(29-10-5-6-11-31(29)52-32)17-7-16-38-18-20-39(21-19-38)33(42)14-15-34(43)48-24-22-47-23-25-49-35-36(41(44)50-37-35)53(45,46)28-8-3-2-4-9-28/h2-6,8-13,26H,7,14-25H2,1H3
Standard InChI Key: BCTNEOXUBZRGTN-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: 783.95 | Molecular Weight (Monoisotopic): 783.2066 | AlogP: 4.42 | #Rotatable Bonds: 17 |
| Polar Surface Area: 158.66 | Molecular Species: NEUTRAL | HBA: 14 | HBD: 0 |
| #RO5 Violations: 2 | HBA (Lipinski): 14 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: | CX Basic pKa: 6.84 | CX LogP: 3.25 | CX LogD: 3.14 |
| Aromatic Rings: 4 | Heavy Atoms: 53 | QED Weighted: 0.06 | Np Likeness Score: -1.37 |
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):