SID49721840

ID: ALA1344491

PubChem CID: 16447014

Max Phase: Preclinical

Molecular Formula: C18H18ClN5O3S2

Molecular Weight: 451.96

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCCc1nnc(NC(=O)c2nc(S(=O)(=O)Cc3cccc(C)c3)ncc2Cl)s1

Standard InChI:  InChI=1S/C18H18ClN5O3S2/c1-3-5-14-23-24-17(28-14)22-16(25)15-13(19)9-20-18(21-15)29(26,27)10-12-7-4-6-11(2)8-12/h4,6-9H,3,5,10H2,1-2H3,(H,22,24,25)

Standard InChI Key:  KTHRYUDJDPXKKD-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 29 31  0  0  0  0  0  0  0  0999 V2000
   -0.8112   -0.6695    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.4707   -0.3245    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0345    3.0436    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.3845    0.4959    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5569   -1.1450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9606    0.7516    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1653    0.2567    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3147   -1.1645    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1954    1.5915    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1145    2.2590    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3694    3.0436    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6502   -0.4108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3448    0.1704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0092   -0.5833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1401    0.8379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2912   -0.2383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4942   -1.2507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2895    2.2590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7761   -0.9057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7020    3.5285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5966   -0.8195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4405   -1.6594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0815   -1.4870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7020    4.3535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9255   -2.3269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7459   -2.2406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9020   -1.4007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4165    4.7660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1309    4.3535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0
  2  4  2  0
  2  5  2  0
  2 12  1  0
  2 16  1  0
  3 18  1  0
  3 20  1  0
  6 15  2  0
  7 12  1  0
  7 13  2  0
  8 12  2  0
  8 17  1  0
  9 15  1  0
  9 18  1  0
 10 11  1  0
 10 18  2  0
 11 20  2  0
 13 14  1  0
 13 15  1  0
 14 17  2  0
 16 19  1  0
 19 21  1  0
 19 22  2  0
 20 24  1  0
 21 23  2  0
 22 25  1  0
 23 26  1  0
 23 27  1  0
 24 28  1  0
 25 26  2  0
 28 29  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA1344491

   5-chloro-2-(3-methylbenzyl)sulfonyl-N-(5-propyl-1,3,4-thiadiazol-2-yl)pyrimidine-4-carboxamide

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: 451.96

Molecular Weight (Monoisotopic): 451.0540

AlogP: 3.47

#Rotatable Bonds: 7

Polar Surface Area: 114.80

Molecular Species: ACID

HBA: 8

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 8

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 6.05

CX Basic pKa: ┄

CX LogP: 3.77

CX LogD: 2.73

Aromatic Rings: 3

Heavy Atoms: 29

QED Weighted: 0.55

Np Likeness Score: -2.57

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays