2-(2-phenylthiochroman-4-ylidene)hydrazinecarboxamide

ID: ALA4568780

PubChem CID: 155560274

Max Phase: Preclinical

Molecular Formula: C16H15N3OS

Molecular Weight: 297.38

Molecule Type: Unknown

Names and Identifiers

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

Standard InChI:  InChI=1S/C16H15N3OS/c17-16(20)19-18-13-10-15(11-6-2-1-3-7-11)21-14-9-5-4-8-12(13)14/h1-9,15H,10H2,(H3,17,19,20)/b18-13+

Standard InChI Key:  ITTGCIUJJOATTI-QGOAFFKASA-N

Molfile:  

 
     RDKit          2D

 21 23  0  0  0  0  0  0  0  0999 V2000
    4.3085   -4.6596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3073   -5.4866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0217   -5.8991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0199   -4.2472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7349   -4.6560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7337   -5.4840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4462   -5.8967    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.1644   -5.4861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1657   -4.6580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4485   -4.2407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8772   -5.8964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8735   -6.7220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5856   -7.1362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3017   -6.7259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3014   -5.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5888   -5.4867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4486   -3.4162    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1626   -3.0040    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1626   -2.1795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8767   -1.7673    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4486   -1.7673    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  6  2  0
  5  4  2  0
  4  1  1  0
  5  6  1  0
  5 10  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 11  1  0
  8 11  1  0
 10 17  2  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 19 21  2  0
M  END

Alternative Forms

1. Parent:

   

   ALA4568780

   ---

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: 297.38

Molecular Weight (Monoisotopic): 297.0936

AlogP: 3.30

#Rotatable Bonds: 2

Polar Surface Area: 67.48

Molecular Species: NEUTRAL

HBA: 3

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 4

HBD (Lipinski): 3

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 11.81

CX Basic pKa: 1.13

CX LogP: 2.76

CX LogD: 2.76

Aromatic Rings: 2

Heavy Atoms: 21

QED Weighted: 0.84

Np Likeness Score: -0.82

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