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ID: ALA4474393
Max Phase: Preclinical
Molecular Formula: C36H34F3N3O5S
Molecular Weight: 677.75
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: O=C1CC(c2ccc(O)cc2)Oc2cc(O)c(CN3CCN(CCCN4c5ccccc5Sc5ccc(C(F)(F)F)cc54)CC3)c(O)c21
Standard InChI: InChI=1S/C36H34F3N3O5S/c37-36(38,39)23-8-11-33-27(18-23)42(26-4-1-2-5-32(26)48-33)13-3-12-40-14-16-41(17-15-40)21-25-28(44)19-31-34(35(25)46)29(45)20-30(47-31)22-6-9-24(43)10-7-22/h1-2,4-11,18-19,30,43-44,46H,3,12-17,20-21H2
Standard InChI Key: TVROJHIGKCCTOE-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: 677.75 | Molecular Weight (Monoisotopic): 677.2171 | AlogP: 7.34 | #Rotatable Bonds: 7 |
| Polar Surface Area: 96.71 | Molecular Species: NEUTRAL | HBA: 9 | HBD: 3 |
| #RO5 Violations: 2 | HBA (Lipinski): 8 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 6.62 | CX Basic pKa: 7.60 | CX LogP: 6.50 | CX LogD: 6.47 |
| Aromatic Rings: 4 | Heavy Atoms: 48 | QED Weighted: 0.19 | Np Likeness Score: -0.15 |
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):