(E)-N-(6-((4-methylpiperidin-1-yl)methyl)benzo[d]thiazol-2-yl)-2-(1-(pyrazin-2-yl)ethylidene)hydrazinecarboxamide

ID: ALA4571338

PubChem CID: 155562709

Max Phase: Preclinical

Molecular Formula: C21H25N7OS

Molecular Weight: 423.55

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  C/C(=N\NC(=O)Nc1nc2ccc(CN3CCC(C)CC3)cc2s1)c1cnccn1

Standard InChI:  InChI=1S/C21H25N7OS/c1-14-5-9-28(10-6-14)13-16-3-4-17-19(11-16)30-21(24-17)25-20(29)27-26-15(2)18-12-22-7-8-23-18/h3-4,7-8,11-12,14H,5-6,9-10,13H2,1-2H3,(H2,24,25,27,29)/b26-15+

Standard InChI Key:  OJZLAQLJJHYHKH-CVKSISIWSA-N

Molfile:  

 
     RDKit          2D

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   41.1747  -20.0809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   43.2409  -18.2440    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   46.0818  -16.1092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   45.6812  -16.8190    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   37.6327  -18.8569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.9272  -19.2622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.9232  -20.0797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.6309  -20.4903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.3425  -20.0834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.2141  -20.4858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   46.1052  -18.9348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 17 30  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4571338

   ---

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: 423.55

Molecular Weight (Monoisotopic): 423.1841

AlogP: 3.86

#Rotatable Bonds: 5

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: 7.39

CX Basic pKa: 8.49

CX LogP: 1.60

CX LogD: 1.44

Aromatic Rings: 3

Heavy Atoms: 30

QED Weighted: 0.48

Np Likeness Score: -2.38

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