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ID: ALA4587605
Max Phase: Preclinical
Molecular Formula: C30H30F3N5O6S
Molecular Weight: 645.66
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: O=C(CCC(=O)N1CCN(CCCN2c3ccccc3Sc3ccc(C(F)(F)F)cc32)CC1)OCC#CCOc1c[n+]([O-])on1
Standard InChI: InChI=1S/C30H30F3N5O6S/c31-30(32,33)22-8-9-26-24(20-22)37(23-6-1-2-7-25(23)45-26)13-5-12-35-14-16-36(17-15-35)28(39)10-11-29(40)43-19-4-3-18-42-27-21-38(41)44-34-27/h1-2,6-9,20-21H,5,10-19H2
Standard InChI Key: JNJFTVFFUYLQJD-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: 645.66 | Molecular Weight (Monoisotopic): 645.1869 | AlogP: 3.87 | #Rotatable Bonds: 10 |
| Polar Surface Area: 115.29 | Molecular Species: NEUTRAL | HBA: 10 | HBD: 0 |
| #RO5 Violations: 1 | HBA (Lipinski): 11 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 10.28 | CX Basic pKa: 6.82 | CX LogP: 3.18 | CX LogD: 3.07 |
| Aromatic Rings: 3 | Heavy Atoms: 45 | QED Weighted: 0.18 | Np Likeness Score: -1.29 |
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):