2-(dipyridin-2-ylmethylene)-N-(6-((4-methylpiperidin-1-yl)methyl)benzo[d]thiazol-2-yl)hydrazinecarboxamide

ID: ALA4556693

PubChem CID: 141740388

Max Phase: Preclinical

Molecular Formula: C26H27N7OS

Molecular Weight: 485.62

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CC1CCN(Cc2ccc3nc(NC(=O)NN=C(c4ccccn4)c4ccccn4)sc3c2)CC1

Standard InChI:  InChI=1S/C26H27N7OS/c1-18-10-14-33(15-11-18)17-19-8-9-20-23(16-19)35-26(29-20)30-25(34)32-31-24(21-6-2-4-12-27-21)22-7-3-5-13-28-22/h2-9,12-13,16,18H,10-11,14-15,17H2,1H3,(H2,29,30,32,34)

Standard InChI Key:  ACMHTBZGSZSJCZ-UHFFFAOYSA-N

Molfile:  

 
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   28.3144  -20.6178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.0224  -21.0268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.0206  -19.3894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 35 30  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4556693

   ---

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: 485.62

Molecular Weight (Monoisotopic): 485.1998

AlogP: 4.89

#Rotatable Bonds: 6

Polar Surface Area: 95.40

Molecular Species: NEUTRAL

HBA: 7

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 8

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 8.49

CX Basic pKa: 7.39

CX LogP: 3.89

CX LogD: 3.73

Aromatic Rings: 4

Heavy Atoms: 35

QED Weighted: 0.30

Np Likeness Score: -1.96

References

1. Ma J, Ni X, Gao Y, Huang K, Liu J, Wang Y, Chen R, Wang C..  (2019)  Identification and biological evaluation of novel benzothiazole derivatives bearing a pyridine-semicarbazone moiety as apoptosis inducers via activation of procaspase-3 to caspase-3.,  10  (3): [PMID:31015910] [10.1039/C8MD00624E]

Source

Source(1):

• Scientific Literature