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ID: ALA4529458
Max Phase: Preclinical
Molecular Formula: C34H35F3N6O7S2
Molecular Weight: 760.82
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: O=C(CCC(=O)N1CCN(CCCN2c3ccccc3Sc3ccc(C(F)(F)F)cc32)CC1)NCCOc1no[n+]([O-])c1S(=O)(=O)c1ccccc1
Standard InChI: InChI=1S/C34H35F3N6O7S2/c35-34(36,37)24-11-12-29-27(23-24)42(26-9-4-5-10-28(26)51-29)17-6-16-40-18-20-41(21-19-40)31(45)14-13-30(44)38-15-22-49-32-33(43(46)50-39-32)52(47,48)25-7-2-1-3-8-25/h1-5,7-12,23H,6,13-22H2,(H,38,44)
Standard InChI Key: NONXKSNPKIYJCD-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: 760.82 | Molecular Weight (Monoisotopic): 760.1961 | AlogP: 4.27 | #Rotatable Bonds: 13 |
| Polar Surface Area: 152.23 | Molecular Species: NEUTRAL | HBA: 11 | HBD: 1 |
| #RO5 Violations: 2 | HBA (Lipinski): 13 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: | CX Basic pKa: 6.82 | CX LogP: 2.99 | CX LogD: 2.89 |
| Aromatic Rings: 4 | Heavy Atoms: 52 | QED Weighted: 0.15 | 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):