4-(2-(2-((4-oxo-4-(4-(3-(2-(trifluoromethyl)-10H-phenothiazin-10-yl)propyl)piperazin-1-yl)butanoyl)oxy)ethoxy)ethoxy)-3-(phenylsulfonyl)-1,2,5-oxadiazole-2-oxide

ID: ALA4540195

PubChem CID: 155550154

Max Phase: Preclinical

Molecular Formula: C36H38F3N5O9S2

Molecular Weight: 805.85

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  O=C(CCC(=O)N1CCN(CCCN2c3ccccc3Sc3ccc(C(F)(F)F)cc32)CC1)OCCOCCOc1no[n+]([O-])c1S(=O)(=O)c1ccccc1

Standard InChI:  InChI=1S/C36H38F3N5O9S2/c37-36(38,39)26-11-12-31-29(25-26)43(28-9-4-5-10-30(28)54-31)16-6-15-41-17-19-42(20-18-41)32(45)13-14-33(46)51-23-21-50-22-24-52-34-35(44(47)53-40-34)55(48,49)27-7-2-1-3-8-27/h1-5,7-12,25H,6,13-24H2

Standard InChI Key:  LVKDEJSIGUTXER-UHFFFAOYSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4540195

   ---

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

Calculated Properties

Molecular Weight: 805.85

Molecular Weight (Monoisotopic): 805.2063

AlogP: 4.72

#Rotatable Bonds: 16

Polar Surface Area: 158.66

Molecular Species: NEUTRAL

HBA: 13

HBD: ┄

#RO5 Violations: 2

HBA (Lipinski): 14

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): 2

CX Acidic pKa: ┄

CX Basic pKa: 6.82

CX LogP: 3.48

CX LogD: 3.37

Aromatic Rings: 4

Heavy Atoms: 55

QED Weighted: 0.09

Np Likeness Score: -1.38

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):

• Scientific Literature