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

ID: ALA4553190

PubChem CID: 155555374

Max Phase: Preclinical

Molecular Formula: C36H41N5O9S3

Molecular Weight: 783.95

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CSc1ccc2c(c1)N(CCCN1CCN(C(=O)CCC(=O)OCCOCCOc3no[n+]([O-])c3S(=O)(=O)c3ccccc3)CC1)c1ccccc1S2

Standard InChI:  InChI=1S/C36H41N5O9S3/c1-51-27-12-13-32-30(26-27)40(29-10-5-6-11-31(29)52-32)17-7-16-38-18-20-39(21-19-38)33(42)14-15-34(43)48-24-22-47-23-25-49-35-36(41(44)50-37-35)53(45,46)28-8-3-2-4-9-28/h2-6,8-13,26H,7,14-25H2,1H3

Standard InChI Key:  BCTNEOXUBZRGTN-UHFFFAOYSA-N

Molfile:  

 
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M  CHG  2  40   1  43  -1
M  END

Alternative Forms

1. Parent:

   

   ALA4553190

   ---

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: 783.95

Molecular Weight (Monoisotopic): 783.2066

AlogP: 4.42

#Rotatable Bonds: 17

Polar Surface Area: 158.66

Molecular Species: NEUTRAL

HBA: 14

HBD: ┄

#RO5 Violations: 2

HBA (Lipinski): 14

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): 2

CX Acidic pKa: ┄

CX Basic pKa: 6.84

CX LogP: 3.25

CX LogD: 3.14

Aromatic Rings: 4

Heavy Atoms: 53

QED Weighted: 0.06

Np Likeness Score: -1.37

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