SID26666457

ID: ALA3212152

PubChem CID: 9657742

Max Phase: Preclinical

Molecular Formula: C16H23N5O2S2

Molecular Weight: 381.53

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCCCNC(=O)N(O)C1N(/N=C/c2cccnc2)C(=S)SC1(C)C

Standard InChI:  InChI=1S/C16H23N5O2S2/c1-4-5-9-18-14(22)21(23)13-16(2,3)25-15(24)20(13)19-11-12-7-6-8-17-10-12/h6-8,10-11,13,23H,4-5,9H2,1-3H3,(H,18,22)/b19-11+

Standard InChI Key:  ZSWBHMSXAGLURZ-YBFXNURJSA-N

Molfile:  

     RDKit          2D

 25 26  0  0  1  0  0  0  0  0999 V2000
    6.2484   -4.2507    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.4872   -1.9607    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.1465   -7.4055    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2467   -4.5765    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8933   -3.7570    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9081   -6.2294    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5951   -3.0039    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3599   -6.7459    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2990   -0.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0312   -5.2378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4984   -5.5497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2447   -3.1359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4850   -5.7526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7786   -6.5098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6936   -5.6574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5973   -1.5031    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
   -1.0631   -6.2690    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
    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
   -2.1882   -7.2623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6113   -6.7855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5109   -7.5796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0
  1 12  1  0
  2 12  2  0
  3  6  1  0
  4 13  2  0
  5  7  1  0
  5 10  1  0
  5 12  1  0
  6 10  1  0
  6 13  1  0
  7 16  2  0
  8 13  1  0
  8 18  1  0
  9 19  2  0
  9 22  1  0
 10 11  1  0
 11 14  1  0
 11 15  1  0
 16 17  1  0
 17 19  1  0
 17 20  2  0
 18 23  1  0
 20 21  1  0
 21 22  2  0
 23 24  1  0
 24 25  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA3212152

   3-butyl-1-[5,5-dimethyl-3-[(E)-pyridin-3-ylmethylideneamino]-2-sulfanylidene-1,3-thiazolidin-4-yl]-1-hydroxyurea

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: 381.53

Molecular Weight (Monoisotopic): 381.1293

AlogP: 3.05

#Rotatable Bonds: 6

Polar Surface Area: 81.06

Molecular Species: NEUTRAL

HBA: 6

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 8.09

CX Basic pKa: 4.37

CX LogP: 3.15

CX LogD: 3.07

Aromatic Rings: 1

Heavy Atoms: 25

QED Weighted: 0.26

Np Likeness Score: -1.27

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays