(E)-N-(6-morpholinobenzo[d]thiazol-2-yl)-2-(4-(4-tertbutylbenzyloxy)-2-hydroxybenzylidene)hydrazinecarboxamide

ID: ALA3357971

PubChem CID: 137007045

Max Phase: Preclinical

Molecular Formula: C30H33N5O4S

Molecular Weight: 559.69

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CC(C)(C)c1ccc(COc2ccc(/C=N/NC(=O)Nc3nc4ccc(N5CCOCC5)cc4s3)c(O)c2)cc1

Standard InChI:  InChI=1S/C30H33N5O4S/c1-30(2,3)22-7-4-20(5-8-22)19-39-24-10-6-21(26(36)17-24)18-31-34-28(37)33-29-32-25-11-9-23(16-27(25)40-29)35-12-14-38-15-13-35/h4-11,16-18,36H,12-15,19H2,1-3H3,(H2,32,33,34,37)/b31-18+

Standard InChI Key:  KEBCSFPPGRQIGF-FDAWAROLSA-N

Molfile:  

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M  END

Alternative Forms

1. Parent:

   

   ALA3357971

   ---

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 559.69

Molecular Weight (Monoisotopic): 559.2253

AlogP: 5.87

#Rotatable Bonds: 7

Polar Surface Area: 108.31

Molecular Species: NEUTRAL

HBA: 8

HBD: 3

#RO5 Violations: 2

HBA (Lipinski): 9

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 7.42

CX Basic pKa: 0.88

CX LogP: 6.54

CX LogD: 6.26

Aromatic Rings: 4

Heavy Atoms: 40

QED Weighted: 0.19

Np Likeness Score: -1.86

References

1. Ma J, Chen D, Lu K, Wang L, Han X, Zhao Y, Gong P..  (2014)  Design, synthesis, and structure-activity relationships of novel benzothiazole derivatives bearing the ortho-hydroxy N-carbamoylhydrazone moiety as potent antitumor agents.,  86  [PMID:25171780] [10.1016/j.ejmech.2014.08.058]

Source

Source(1):

• Scientific Literature