SID846780

ID: ALA1604540

PubChem CID: 649173

Max Phase: Preclinical

Molecular Formula: C14H17NO2S

Molecular Weight: 263.36

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCCn1c(CCC(=O)O)ccc1-c1cccs1

Standard InChI:  InChI=1S/C14H17NO2S/c1-2-9-15-11(6-8-14(16)17)5-7-12(15)13-4-3-10-18-13/h3-5,7,10H,2,6,8-9H2,1H3,(H,16,17)

Standard InChI Key:  NAKMGQAMBKUJMC-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 18 19  0  0  0  0  0  0  0  0999 V2000
    2.7146   -1.0768    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8678   -1.4410    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4262   -0.0820    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5951   -0.3619    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2625   -0.8469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0724   -0.8469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0471   -0.5919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0076   -1.6315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1826   -1.6315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5951    0.4631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3021    0.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8570   -0.5919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3820   -0.5919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1271    0.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4701   -1.1439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1194    0.8756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2547   -0.8890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1194    1.7006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0
  1 13  1  0
  2 17  2  0
  3 17  1  0
  4  5  1  0
  4  6  1  0
  4 10  1  0
  5  7  1  0
  5  8  2  0
  6  9  2  0
  6 12  1  0
  7 11  2  0
  8  9  1  0
 10 16  1  0
 11 14  1  0
 12 15  1  0
 13 14  2  0
 15 17  1  0
 16 18  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA1604540

   3-(1-Propyl-5-thiophen-2-yl-1H-pyrrol-2-yl)-propionic 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: 263.36

Molecular Weight (Monoisotopic): 263.0980

AlogP: 3.64

#Rotatable Bonds: 6

Polar Surface Area: 42.23

Molecular Species: ACID

HBA: 3

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 3

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 5.31

CX Basic pKa: ┄

CX LogP: 3.35

CX LogD: 1.26

Aromatic Rings: 2

Heavy Atoms: 18

QED Weighted: 0.86

Np Likeness Score: -1.17

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays