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ID: ALA4525492
Max Phase: Preclinical
Molecular Formula: C34H38N6O7S3
Molecular Weight: 738.91
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CSc1ccc2c(c1)N(CCCN1CCN(C(=O)CCC(=O)NCCOc3no[n+]([O-])c3S(=O)(=O)c3ccccc3)CC1)c1ccccc1S2
Standard InChI: InChI=1S/C34H38N6O7S3/c1-48-25-12-13-30-28(24-25)39(27-10-5-6-11-29(27)49-30)18-7-17-37-19-21-38(22-20-37)32(42)15-14-31(41)35-16-23-46-33-34(40(43)47-36-33)50(44,45)26-8-3-2-4-9-26/h2-6,8-13,24H,7,14-23H2,1H3,(H,35,41)
Standard InChI Key: SEGUUQLRDWLCLK-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: 738.91 | Molecular Weight (Monoisotopic): 738.1964 | AlogP: 3.98 | #Rotatable Bonds: 14 |
| Polar Surface Area: 152.23 | Molecular Species: NEUTRAL | HBA: 12 | HBD: 1 |
| #RO5 Violations: 2 | HBA (Lipinski): 13 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: | CX Basic pKa: 6.84 | CX LogP: 2.76 | CX LogD: 2.66 |
| Aromatic Rings: 4 | Heavy Atoms: 50 | QED Weighted: 0.11 | Np Likeness Score: -1.55 |
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):