N'-(2-phenylthiochroman-4-ylidene)isonicotinohydrazide

ID: ALA4581673

PubChem CID: 155561636

Max Phase: Preclinical

Molecular Formula: C21H17N3OS

Molecular Weight: 359.45

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  O=C(N/N=C1\CC(c2ccccc2)Sc2ccccc21)c1ccncc1

Standard InChI:  InChI=1S/C21H17N3OS/c25-21(16-10-12-22-13-11-16)24-23-18-14-20(15-6-2-1-3-7-15)26-19-9-5-4-8-17(18)19/h1-13,20H,14H2,(H,24,25)/b23-18+

Standard InChI Key:  QOWKOZREDXISDL-PTGBLXJZSA-N

Molfile:  

 
     RDKit          2D

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    3.8016  -13.5273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5163  -13.9402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5146  -12.2872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.3699  -14.7635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.7990  -14.7674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7987  -13.9381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.6586  -11.0433    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.6586  -10.2183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9441   -9.8058    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3697   -9.8081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0845  -10.2223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7985   -9.8105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7990   -8.9847    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0795   -8.5723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3684   -8.9865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
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 19 21  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4581673

   ---

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: 359.45

Molecular Weight (Monoisotopic): 359.1092

AlogP: 4.45

#Rotatable Bonds: 3

Polar Surface Area: 54.35

Molecular Species: NEUTRAL

HBA: 4

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 4

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 9.86

CX Basic pKa: 3.03

CX LogP: 3.73

CX LogD: 3.73

Aromatic Rings: 3

Heavy Atoms: 26

QED Weighted: 0.70

Np Likeness Score: -1.04

References

1. Scarim CB, Jornada DH, Machado MGM, Ferreira CMR, Dos Santos JL, Chung MC..  (2019)  Thiazole, thio and semicarbazone derivatives against tropical infective diseases: Chagas disease, human African trypanosomiasis (HAT), leishmaniasis, and malaria.,  162  [PMID:30453246] [10.1016/j.ejmech.2018.11.013]

Source

Source(1):

• Scientific Literature