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

ID: ALA4515519

PubChem CID: 155539802

Max Phase: Preclinical

Molecular Formula: C30H33N5O6S2

Molecular Weight: 623.76

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CSc1ccc2c(c1)N(CCCN1CCN(C(=O)CCC(=O)OCC#CCOc3c[n+]([O-])on3)CC1)c1ccccc1S2

Standard InChI:  InChI=1S/C30H33N5O6S2/c1-42-23-9-10-27-25(21-23)34(24-7-2-3-8-26(24)43-27)14-6-13-32-15-17-33(18-16-32)29(36)11-12-30(37)40-20-5-4-19-39-28-22-35(38)41-31-28/h2-3,7-10,21-22H,6,11-20H2,1H3

Standard InChI Key:  YXPLRIYHFJRDQH-UHFFFAOYSA-N

Molfile:  

 
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M  CHG  2  39   1  42  -1
M  END

Alternative Forms

1. Parent:

   

   ALA4515519

   ---

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: 623.76

Molecular Weight (Monoisotopic): 623.1872

AlogP: 3.57

#Rotatable Bonds: 11

Polar Surface Area: 115.29

Molecular Species: NEUTRAL

HBA: 11

HBD: ┄

#RO5 Violations: 2

HBA (Lipinski): 11

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 10.28

CX Basic pKa: 6.84

CX LogP: 2.95

CX LogD: 2.84

Aromatic Rings: 3

Heavy Atoms: 43

QED Weighted: 0.14

Np Likeness Score: -1.28

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