SID24798836

ID: ALA1408492

PubChem CID: 16190507

Max Phase: Preclinical

Molecular Formula: C23H29NO3S

Molecular Weight: 399.56

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCOC(=O)C1(CCc2ccccc2)CCN(Cc2csc(C(C)=O)c2)CC1

Standard InChI:  InChI=1S/C23H29NO3S/c1-3-27-22(26)23(10-9-19-7-5-4-6-8-19)11-13-24(14-12-23)16-20-15-21(18(2)25)28-17-20/h4-8,15,17H,3,9-14,16H2,1-2H3

Standard InChI Key:  ATKOVCAQZDGBOF-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

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    0.2876   -5.7072    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.3613   -1.8864    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1132   -3.2936    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6868   -7.1283    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5896   -3.2001    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0185   -2.3751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8310   -2.5184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3040   -1.9626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0185   -3.2001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3007   -1.5999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5896   -2.3751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3040   -3.6126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1249   -4.4376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1249   -3.6126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5374   -5.7072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7923   -4.9226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7704   -0.9679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5425   -4.9226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0526   -0.1926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0223   -6.3746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -1.1112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5223    0.4393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8650   -0.0494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8428   -6.2884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8044    1.2146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1472    0.7259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6169    1.3578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6094   -0.4792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0
  1 18  1  0
  2  7  1  0
  2 21  1  0
  3  7  2  0
  4 20  2  0
  5 11  1  0
  5 12  1  0
  5 14  1  0
  6  7  1  0
  6  8  1  0
  6  9  1  0
  6 10  1  0
  8 11  1  0
  9 12  1  0
 10 17  1  0
 13 14  1  0
 13 16  1  0
 13 18  2  0
 15 16  2  0
 15 20  1  0
 17 19  1  0
 19 22  2  0
 19 23  1  0
 20 24  1  0
 21 28  1  0
 22 25  1  0
 23 26  2  0
 25 27  2  0
 26 27  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA1408492

   Ethyl 1-[(5-acetyl-3-thienyl)methyl]-4-(2-phenylethyl)piperidine-4-carboxylate

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: 399.56

Molecular Weight (Monoisotopic): 399.1868

AlogP: 4.73

#Rotatable Bonds: 8

Polar Surface Area: 46.61

Molecular Species: NEUTRAL

HBA: 5

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 4

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 6.64

CX LogP: 4.54

CX LogD: 4.47

Aromatic Rings: 2

Heavy Atoms: 28

QED Weighted: 0.48

Np Likeness Score: -0.79

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays