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

ID: ALA4540600

PubChem CID: 155549800

Max Phase: Preclinical

Molecular Formula: C35H39N5O9S2

Molecular Weight: 737.86

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  O=C(CCC(=O)N1CCN(CCCN2c3ccccc3Sc3ccccc32)CC1)OCCOCCOc1no[n+]([O-])c1S(=O)(=O)c1ccccc1

Standard InChI:  InChI=1S/C35H39N5O9S2/c41-32(38-21-19-37(20-22-38)17-8-18-39-28-11-4-6-13-30(28)50-31-14-7-5-12-29(31)39)15-16-33(42)47-25-23-46-24-26-48-34-35(40(43)49-36-34)51(44,45)27-9-2-1-3-10-27/h1-7,9-14H,8,15-26H2

Standard InChI Key:  ADVGEBIOZIBEDX-UHFFFAOYSA-N

Molfile:  

 
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M  CHG  2  38   1  41  -1
M  END

Alternative Forms

1. Parent:

   

   ALA4540600

   ---

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: 737.86

Molecular Weight (Monoisotopic): 737.2189

AlogP: 3.70

#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: 6.87

CX LogP: 2.59

CX LogD: 2.48

Aromatic Rings: 4

Heavy Atoms: 51

QED Weighted: 0.09

Np Likeness Score: -1.22

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