SID22406475

ID: ALA1603833

PubChem CID: 2336809

Max Phase: Preclinical

Molecular Formula: C18H21NO3S

Molecular Weight: 331.44

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cc1cccc(C(C)C)c1NC(=O)COC(=O)Cc1ccsc1

Standard InChI:  InChI=1S/C18H21NO3S/c1-12(2)15-6-4-5-13(3)18(15)19-16(20)10-22-17(21)9-14-7-8-23-11-14/h4-8,11-12H,9-10H2,1-3H3,(H,19,20)

Standard InChI Key:  YYVJDXASQKXAAC-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 23 24  0  0  0  0  0  0  0  0999 V2000
    5.0519   -3.6771    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.0153   -2.2726    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5864   -1.4476    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7298   -3.5101    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1281   -2.6851    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8426   -2.2726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5570   -2.6851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8426   -1.4476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5570   -3.5101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2715   -2.2726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5864   -2.2726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5570   -1.0351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2715   -1.4476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1587   -2.6851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3008   -2.6851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7298   -2.6851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4443   -2.2726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1281   -1.0351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2450   -3.5056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9124   -2.3496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2715   -3.9226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8426   -3.9226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4644   -2.9627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 19  1  0
  1 23  1  0
  2 15  1  0
  2 16  1  0
  3 11  2  0
  4 16  2  0
  5  6  1  0
  5 11  1  0
  6  7  1  0
  6  8  2  0
  7  9  1  0
  7 10  2  0
  8 12  1  0
  8 18  1  0
  9 21  1  0
  9 22  1  0
 10 13  1  0
 11 15  1  0
 12 13  2  0
 14 17  1  0
 14 19  2  0
 14 20  1  0
 16 17  1  0
 20 23  2  0
M  END

Alternative Forms

1. Parent:

   

   ALA1603833

   [2-(2-Methyl-6-propan-2-ylanilino)-2-oxoethyl] 2-thiophen-3-ylacetate

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: 331.44

Molecular Weight (Monoisotopic): 331.1242

AlogP: 3.90

#Rotatable Bonds: 6

Polar Surface Area: 55.40

Molecular Species: NEUTRAL

HBA: 4

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 4

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 13.11

CX Basic pKa: ┄

CX LogP: 4.21

CX LogD: 4.21

Aromatic Rings: 2

Heavy Atoms: 23

QED Weighted: 0.82

Np Likeness Score: -1.92

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays