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

ID: ALA4587605

PubChem CID: 155566612

Max Phase: Preclinical

Molecular Formula: C30H30F3N5O6S

Molecular Weight: 645.66

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  O=C(CCC(=O)N1CCN(CCCN2c3ccccc3Sc3ccc(C(F)(F)F)cc32)CC1)OCC#CCOc1c[n+]([O-])on1

Standard InChI:  InChI=1S/C30H30F3N5O6S/c31-30(32,33)22-8-9-26-24(20-22)37(23-6-1-2-7-25(23)45-26)13-5-12-35-14-16-36(17-15-35)28(39)10-11-29(40)43-19-4-3-18-42-27-21-38(41)44-34-27/h1-2,6-9,20-21H,5,10-19H2

Standard InChI Key:  JNJFTVFFUYLQJD-UHFFFAOYSA-N

Molfile:  

 
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M  CHG  2  41   1  44  -1
M  END

Alternative Forms

1. Parent:

   

   ALA4587605

   ---

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: 645.66

Molecular Weight (Monoisotopic): 645.1869

AlogP: 3.87

#Rotatable Bonds: 10

Polar Surface Area: 115.29

Molecular Species: NEUTRAL

HBA: 10

HBD: ┄

#RO5 Violations: 1

HBA (Lipinski): 11

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 10.28

CX Basic pKa: 6.82

CX LogP: 3.18

CX LogD: 3.07

Aromatic Rings: 3

Heavy Atoms: 45

QED Weighted: 0.18

Np Likeness Score: -1.29

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