2-(2-(4-benzyl-1-oxophthalazin-2(1H)-yl)acetyl)-N-phenylhydrazinecarbothioamide

ID: ALA4462284

PubChem CID: 155529064

Max Phase: Preclinical

Molecular Formula: C24H21N5O2S

Molecular Weight: 443.53

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  O=C(Cn1nc(Cc2ccccc2)c2ccccc2c1=O)NNC(=S)Nc1ccccc1

Standard InChI:  InChI=1S/C24H21N5O2S/c30-22(26-27-24(32)25-18-11-5-2-6-12-18)16-29-23(31)20-14-8-7-13-19(20)21(28-29)15-17-9-3-1-4-10-17/h1-14H,15-16H2,(H,26,30)(H2,25,27,32)

Standard InChI Key:  XOCORAKOJNJNNN-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

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   14.7069   -5.9785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4149   -6.3875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   17.5387   -5.9780    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   16.8291   -4.7438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8245   -7.2023    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   19.6606   -6.3926    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.9564   -5.1648    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.3695   -5.9859    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.0761   -6.3965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.7849   -5.9899    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.0738   -7.2137    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   22.4915   -6.4005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.4842   -7.2154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.1900   -7.6259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.8998   -7.2193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   23.1931   -5.9911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 25 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  2  0
 32 27  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4462284

   ---

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: 443.53

Molecular Weight (Monoisotopic): 443.1416

AlogP: 3.01

#Rotatable Bonds: 5

Polar Surface Area: 88.05

Molecular Species: NEUTRAL

HBA: 5

HBD: 3

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): 3

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 10.73

CX Basic pKa: ┄

CX LogP: 3.77

CX LogD: 3.77

Aromatic Rings: 4

Heavy Atoms: 32

QED Weighted: 0.32

Np Likeness Score: -1.81

References

1. Sangshetti J, Pathan SK, Patil R, Akber Ansari S, Chhajed S, Arote R, Shinde DB..  (2019)  Synthesis and biological activity of structurally diverse phthalazine derivatives: A systematic review.,  27  (18): [PMID:31401008] [10.1016/j.bmc.2019.07.050]

2. He ZX, Gong YP, Zhang X, Ma LY, Zhao W..  (2021)  Pyridazine as a privileged structure: An updated review on anticancer activity of pyridazine containing bioactive molecules.,  209  [PMID:33129590] [10.1016/j.ejmech.2020.112946]

Source

Source(1):

• Scientific Literature