SID26662384

ID: ALA3212635

PubChem CID: 917438

Max Phase: Preclinical

Molecular Formula: C17H16ClN3OS

Molecular Weight: 345.86

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=C(Nc1ccc(Cl)cc1)N1CCS/C1=N/Cc1ccccc1

Standard InChI:  InChI=1S/C17H16ClN3OS/c18-14-6-8-15(9-7-14)20-16(22)21-10-11-23-17(21)19-12-13-4-2-1-3-5-13/h1-9H,10-12H2,(H,20,22)/b19-17+

Standard InChI Key:  MBVCJULKOWLBAG-HTXNQAPBSA-N

Molfile:  

     RDKit          2D

 23 25  0  0  0  0  0  0  0  0999 V2000
    2.3383   -1.3500    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -7.5554    1.9869    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8969   -0.4545    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2003    1.4932    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6003    1.4977    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8550   -0.5950    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5517    0.8722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8990    0.7455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3382    2.9741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8054    3.2859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7347   -1.5938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0386   -3.0635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9204   -4.0634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4636   -3.5321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2271   -5.5317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7703   -5.0004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6521   -6.0002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  1  0
  2  7  1  0
  2 11  1  0
  3  8  2  0
  4  7  1  0
  4  8  1  0
  4  9  1  0
  5  8  1  0
  5 10  1  0
  6  7  2  0
  6 12  1  0
  9 11  1  0
 10 13  2  0
 10 14  1  0
 12 15  1  0
 13 17  1  0
 14 18  2  0
 15 19  2  0
 15 20  1  0
 16 17  2  0
 16 18  1  0
 19 21  1  0
 20 22  2  0
 21 23  2  0
 22 23  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA3212635

   2-[(E)-Benzylimino]-thiazolidine-3-carboxylic acid (4-chloro-phenyl)-amide

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 345.86

Molecular Weight (Monoisotopic): 345.0703

AlogP: 4.48

#Rotatable Bonds: 3

Polar Surface Area: 44.70

Molecular Species: NEUTRAL

HBA: 3

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 4

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 12.77

CX Basic pKa: ┄

CX LogP: 4.60

CX LogD: 4.60

Aromatic Rings: 2

Heavy Atoms: 23

QED Weighted: 0.89

Np Likeness Score: -1.67

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays