SID16953963

ID: ALA1452461

PubChem CID: 2338047

Max Phase: Preclinical

Molecular Formula: C15H21NO3S

Molecular Weight: 295.40

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=C(COC(=O)Cc1ccsc1)NCC1CCCCC1

Standard InChI:  InChI=1S/C15H21NO3S/c17-14(16-9-12-4-2-1-3-5-12)10-19-15(18)8-13-6-7-20-11-13/h6-7,11-12H,1-5,8-10H2,(H,16,17)

Standard InChI Key:  WCASLBBJEHPKHI-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 20 21  0  0  0  0  0  0  0  0999 V2000
   -2.3720   -2.9659    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.0771   -2.2759    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3627   -3.5134    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5061   -1.4509    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2205   -2.6884    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0663   -2.6884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3627   -2.6884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3518   -2.2759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8200   -2.3528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1525   -3.5089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5061   -2.2759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6495   -2.6884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7916   -2.6884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9595   -3.6804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9350   -2.2759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3640   -2.2759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6495   -3.5134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0784   -2.6884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3640   -3.9259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0784   -3.5134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0
  1 14  1  0
  2  7  1  0
  2 13  1  0
  3  7  2  0
  4 11  2  0
  5 11  1  0
  5 15  1  0
  6  8  1  0
  6  9  2  0
  6 10  1  0
  7  8  1  0
 10 14  2  0
 11 13  1  0
 12 15  1  0
 12 16  1  0
 12 17  1  0
 16 18  1  0
 17 19  1  0
 18 20  1  0
 19 20  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA1452461

   [2-(Cyclohexylmethylamino)-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: 295.40

Molecular Weight (Monoisotopic): 295.1242

AlogP: 2.53

#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: ┄

CX Basic pKa: ┄

CX LogP: 2.55

CX LogD: 2.55

Aromatic Rings: 1

Heavy Atoms: 20

QED Weighted: 0.82

Np Likeness Score: -1.82

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays