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ID: ALA4515519
Max Phase: Preclinical
Molecular Formula: C30H33N5O6S2
Molecular Weight: 623.76
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CSc1ccc2c(c1)N(CCCN1CCN(C(=O)CCC(=O)OCC#CCOc3c[n+]([O-])on3)CC1)c1ccccc1S2
Standard InChI: InChI=1S/C30H33N5O6S2/c1-42-23-9-10-27-25(21-23)34(24-7-2-3-8-26(24)43-27)14-6-13-32-15-17-33(18-16-32)29(36)11-12-30(37)40-20-5-4-19-39-28-22-35(38)41-31-28/h2-3,7-10,21-22H,6,11-20H2,1H3
Standard InChI Key: YXPLRIYHFJRDQH-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: 623.76 | Molecular Weight (Monoisotopic): 623.1872 | AlogP: 3.57 | #Rotatable Bonds: 11 |
| Polar Surface Area: 115.29 | Molecular Species: NEUTRAL | HBA: 11 | HBD: 0 |
| #RO5 Violations: 2 | HBA (Lipinski): 11 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 10.28 | CX Basic pKa: 6.84 | CX LogP: 2.95 | CX LogD: 2.84 |
| Aromatic Rings: 3 | Heavy Atoms: 43 | QED Weighted: 0.14 | Np Likeness Score: -1.28 |
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):