SID49648643

ID: ALA1599460

PubChem CID: 23723062

Max Phase: Preclinical

Molecular Formula: C20H17ClN2OS

Molecular Weight: 368.89

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cc1nc(-c2ccc(Cl)cc2)sc1C1(C)CC(c2ccccc2)=NO1

Standard InChI:  InChI=1S/C20H17ClN2OS/c1-13-18(25-19(22-13)15-8-10-16(21)11-9-15)20(2)12-17(23-24-20)14-6-4-3-5-7-14/h3-11H,12H2,1-2H3

Standard InChI Key:  XTVWJDISFLFTHS-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 25 28  0  0  0  0  0  0  0  0999 V2000
    1.3446    2.2793    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.0120   -1.5056    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.8551   -2.4056    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6772   -1.5056    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5696   -2.8181    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2420   -2.9577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7571   -2.2902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9321   -2.2902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5776   -3.7114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3446   -1.0207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3981   -3.6251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3446   -0.1957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9501   -4.2382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5276   -3.3702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4472   -2.9577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6301    0.2168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0591    0.2168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7571   -4.0667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6952   -5.0228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6301    1.0418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0591    1.0418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3446    1.4543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3091   -4.6798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2472   -5.6359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0542   -5.4644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 22  1  0
  2  7  1  0
  2 10  1  0
  3  5  1  0
  3  6  1  0
  4  8  1  0
  4 10  2  0
  5 11  2  0
  6  7  1  0
  6  9  1  0
  6 14  1  0
  7  8  2  0
  8 15  1  0
  9 11  1  0
 10 12  1  0
 11 13  1  0
 12 16  2  0
 12 17  1  0
 13 18  2  0
 13 19  1  0
 16 20  1  0
 17 21  2  0
 18 23  1  0
 19 24  2  0
 20 22  2  0
 21 22  1  0
 23 25  2  0
 24 25  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA1599460

   5-[2-(4-chlorophenyl)-4-methyl-1,3-thiazol-5-yl]-5-methyl-3-phenyl-4H-1,2-oxazole

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: 368.89

Molecular Weight (Monoisotopic): 368.0750

AlogP: 5.81

#Rotatable Bonds: 3

Polar Surface Area: 34.48

Molecular Species: NEUTRAL

HBA: 4

HBD: ┄

#RO5 Violations: 1

HBA (Lipinski): 3

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: 2.71

CX LogP: 5.47

CX LogD: 5.47

Aromatic Rings: 3

Heavy Atoms: 25

QED Weighted: 0.58

Np Likeness Score: -0.93

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays