5,7-Dihydroxy-2-(4-hydroxyphenyl)-6-((4-(3-(2-(methylthio)-10H-phenothiazin-10-yl)propyl)piperazin-1-yl)methyl)chroman-4-one

ID: ALA4594153

PubChem CID: 155569442

Max Phase: Preclinical

Molecular Formula: C36H37N3O5S2

Molecular Weight: 655.84

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CSc1ccc2c(c1)N(CCCN1CCN(Cc3c(O)cc4c(c3O)C(=O)CC(c3ccc(O)cc3)O4)CC1)c1ccccc1S2

Standard InChI:  InChI=1S/C36H37N3O5S2/c1-45-25-11-12-34-28(19-25)39(27-5-2-3-6-33(27)46-34)14-4-13-37-15-17-38(18-16-37)22-26-29(41)20-32-35(36(26)43)30(42)21-31(44-32)23-7-9-24(40)10-8-23/h2-3,5-12,19-20,31,40-41,43H,4,13-18,21-22H2,1H3

Standard InChI Key:  OWGBAFMUNSVPBS-UHFFFAOYSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4594153

   ---

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: 655.84

Molecular Weight (Monoisotopic): 655.2175

AlogP: 7.04

#Rotatable Bonds: 8

Polar Surface Area: 96.71

Molecular Species: NEUTRAL

HBA: 10

HBD: 3

#RO5 Violations: 2

HBA (Lipinski): 8

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 6.63

CX Basic pKa: 7.60

CX LogP: 6.25

CX LogD: 6.22

Aromatic Rings: 4

Heavy Atoms: 46

QED Weighted: 0.17

Np Likeness Score: -0.09

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