SID3714981

ID: ALA1308898

PubChem CID: 2168035

Max Phase: Preclinical

Molecular Formula: C12H7ClN2OS3

Molecular Weight: 326.86

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=C(Nc1nc(-c2ccc(Cl)s2)cs1)c1cccs1

Standard InChI:  InChI=1S/C12H7ClN2OS3/c13-10-4-3-8(19-10)7-6-18-12(14-7)15-11(16)9-2-1-5-17-9/h1-6H,(H,14,15,16)

Standard InChI Key:  SZEJCYRSPJKVSH-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 19 21  0  0  0  0  0  0  0  0999 V2000
   -0.6001    3.1204    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.0850   -0.9112    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8301    1.6683    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5253   -2.1598    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5510   -0.7387    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1649   -0.1265    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3949   -1.5786    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4975    0.3584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4975    1.1834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9100   -0.9112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8301   -0.1265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2154   -1.4924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1649    1.6683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0850    2.4529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7003   -2.1598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9100    2.4529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4454   -2.9444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7803   -2.9444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1128   -3.4293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0
  2 10  1  0
  2 11  1  0
  3  9  1  0
  3 14  1  0
  4 15  1  0
  4 18  1  0
  5 12  2  0
  6  8  1  0
  6 10  2  0
  7 10  1  0
  7 12  1  0
  8  9  1  0
  8 11  2  0
  9 13  2  0
 12 15  1  0
 13 16  1  0
 14 16  2  0
 15 17  2  0
 17 19  1  0
 18 19  2  0
M  END

Alternative Forms

1. Parent:

   

   ALA1308898

   N-[4-(5-chlorothiophen-2-yl)-1,3-thiazol-2-yl]thiophene-2-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: 326.86

Molecular Weight (Monoisotopic): 325.9409

AlogP: 4.84

#Rotatable Bonds: 3

Polar Surface Area: 41.99

Molecular Species: NEUTRAL

HBA: 5

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 3

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 10.49

CX Basic pKa: ┄

CX LogP: 4.90

CX LogD: 4.90

Aromatic Rings: 3

Heavy Atoms: 19

QED Weighted: 0.75

Np Likeness Score: -3.11

References

1. PubChem BioAssay data set, 

2. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays