SID103159533

ID: ALA2362922

PubChem CID: 49792689

Max Phase: Preclinical

Molecular Formula: C16H17NO3S

Molecular Weight: 303.38

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CC1(C(=O)O)CCCN(C(=O)c2cc3ccccc3s2)C1

Standard InChI:  InChI=1S/C16H17NO3S/c1-16(15(19)20)7-4-8-17(10-16)14(18)13-9-11-5-2-3-6-12(11)21-13/h2-3,5-6,9H,4,7-8,10H2,1H3,(H,19,20)

Standard InChI Key:  SMNONNDAQGSSOY-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 21 23  0  0  0  0  0  0  0  0999 V2000
    0.9426   -0.6618    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.5726    0.5924    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5302   -1.5396    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395   -2.6827    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6679   -0.6931    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4240    0.0100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6791   -2.1222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2481    0.0176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1604   -0.4111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1604    0.4111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2610   -1.4109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9426    0.6618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8650   -2.1085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5041   -2.1157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4929   -0.6867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9111   -1.3980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5516   -0.8323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5516    0.8323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0274   -2.6828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2736   -0.4111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2736    0.4111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0
  1  9  1  0
  2  8  2  0
  3 13  2  0
  4 13  1  0
  5  8  1  0
  5 11  1  0
  5 15  1  0
  6  8  1  0
  6 12  2  0
  7 11  1  0
  7 13  1  0
  7 14  1  0
  7 19  1  0
  9 10  1  0
  9 17  2  0
 10 12  1  0
 10 18  2  0
 14 16  1  0
 15 16  1  0
 17 20  1  0
 18 21  1  0
 20 21  2  0
M  END

Alternative Forms

1. Parent:

   

   ALA2362922

   1-(1-Benzothiophene-2-carbonyl)-3-methylpiperidine-3-carboxylic acid

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: 303.38

Molecular Weight (Monoisotopic): 303.0929

AlogP: 3.23

#Rotatable Bonds: 2

Polar Surface Area: 57.61

Molecular Species: ACID

HBA: 3

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 4

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 4.59

CX Basic pKa: ┄

CX LogP: 3.06

CX LogD: 0.33

Aromatic Rings: 2

Heavy Atoms: 21

QED Weighted: 0.93

Np Likeness Score: -0.82

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays