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

ID: ALA3357974

PubChem CID: 137007048

Max Phase: Preclinical

Molecular Formula: C26H23Cl2N5O4S

Molecular Weight: 572.47

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=C(N/N=C/c1ccc(OCc2ccc(Cl)cc2Cl)cc1O)Nc1nc2ccc(N3CCOCC3)cc2s1

Standard InChI:  InChI=1S/C26H23Cl2N5O4S/c27-18-3-1-17(21(28)11-18)15-37-20-5-2-16(23(34)13-20)14-29-32-25(35)31-26-30-22-6-4-19(12-24(22)38-26)33-7-9-36-10-8-33/h1-6,11-14,34H,7-10,15H2,(H2,30,31,32,35)/b29-14+

Standard InChI Key:  HMZPPGUUXBTWMR-IPPBACCNSA-N

Molfile:  

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M  END

Alternative Forms

1. Parent:

   

   ALA3357974

   ---

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: 572.47

Molecular Weight (Monoisotopic): 571.0848

AlogP: 5.88

#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: 0.61

CX LogP: 6.20

CX LogD: 5.92

Aromatic Rings: 4

Heavy Atoms: 38

QED Weighted: 0.19

Np Likeness Score: -2.11

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