(E)-N-(6-morpholinobenzo[d]thiazol-2-yl)-2-(2-hydroxy-4-(4-methylbenzyloxy)benzylidene)hydrazinecarboxamide

ID: ALA3357970

PubChem CID: 137007044

Max Phase: Preclinical

Molecular Formula: C27H27N5O4S

Molecular Weight: 517.61

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cc1ccc(COc2ccc(/C=N/NC(=O)Nc3nc4ccc(N5CCOCC5)cc4s3)c(O)c2)cc1

Standard InChI:  InChI=1S/C27H27N5O4S/c1-18-2-4-19(5-3-18)17-36-22-8-6-20(24(33)15-22)16-28-31-26(34)30-27-29-23-9-7-21(14-25(23)37-27)32-10-12-35-13-11-32/h2-9,14-16,33H,10-13,17H2,1H3,(H2,29,30,31,34)/b28-16+

Standard InChI Key:  VKAHONSLUMSLBE-LQKURTRISA-N

Molfile:  

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M  END

Alternative Forms

1. Parent:

   

   ALA3357970

   ---

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: 517.61

Molecular Weight (Monoisotopic): 517.1784

AlogP: 4.88

#Rotatable Bonds: 7

Polar Surface Area: 108.31

Molecular Species: NEUTRAL

HBA: 8

HBD: 3

#RO5 Violations: 1

HBA (Lipinski): 9

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 7.42

CX Basic pKa: 0.89

CX LogP: 5.51

CX LogD: 5.22

Aromatic Rings: 4

Heavy Atoms: 37

QED Weighted: 0.24

Np Likeness Score: -1.92

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