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

ID: ALA3357972

PubChem CID: 137007046

Max Phase: Preclinical

Molecular Formula: C26H24ClN5O4S

Molecular Weight: 538.03

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=C(N/N=C/c1ccc(OCc2ccc(Cl)cc2)cc1O)Nc1nc2ccc(N3CCOCC3)cc2s1

Standard InChI:  InChI=1S/C26H24ClN5O4S/c27-19-4-1-17(2-5-19)16-36-21-7-3-18(23(33)14-21)15-28-31-25(34)30-26-29-22-8-6-20(13-24(22)37-26)32-9-11-35-12-10-32/h1-8,13-15,33H,9-12,16H2,(H2,29,30,31,34)/b28-15+

Standard InChI Key:  PJMIYXNSNPDMEY-RWPZCVJISA-N

Molfile:  

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M  END

Alternative Forms

1. Parent:

   

   ALA3357972

   ---

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: 538.03

Molecular Weight (Monoisotopic): 537.1238

AlogP: 5.23

#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: 0.82

CX LogP: 5.60

CX LogD: 5.31

Aromatic Rings: 4

Heavy Atoms: 37

QED Weighted: 0.22

Np Likeness Score: -2.00

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