3,3'-(5-(4-bromophenyl)-1H-pyrrole-1,2-diyl)dipropanoic acid

ID: ALA4540854

PubChem CID: 1312632

Max Phase: Preclinical

Molecular Formula: C16H16BrNO4

Molecular Weight: 366.21

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  O=C(O)CCc1ccc(-c2ccc(Br)cc2)n1CCC(=O)O

Standard InChI:  InChI=1S/C16H16BrNO4/c17-12-3-1-11(2-4-12)14-7-5-13(6-8-15(19)20)18(14)10-9-16(21)22/h1-5,7H,6,8-10H2,(H,19,20)(H,21,22)

Standard InChI Key:  MCFIWWZBEUXLJM-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

 22 23  0  0  0  0  0  0  0  0999 V2000
   15.0355  -15.6010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8527  -15.6010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1070  -14.8242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4441  -14.3421    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.7853  -14.8242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8846  -14.5728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4911  -15.1204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2686  -14.8690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8752  -15.4167    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.4397  -14.0699    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.4428  -13.5249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7345  -13.1174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7332  -12.3002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0249  -11.8927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.4403  -11.8905    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.0080  -14.5721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8410  -13.7740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0645  -13.5218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4566  -14.0691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6303  -14.8719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4065  -15.1205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6789  -13.8180    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5  1  2  0
  3  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  8 10  2  0
  4 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 13 15  1  0
  5 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 16  1  0
 19 22  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4540854

   3,3'-[5-(4-bromophenyl)-1H-pyrrole-1,2-diyl]dipropanoic acid

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 366.21

Molecular Weight (Monoisotopic): 365.0263

AlogP: 3.41

#Rotatable Bonds: 7

Polar Surface Area: 79.53

Molecular Species: ACID

HBA: 3

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 3.69

CX Basic pKa: ┄

CX LogP: 3.17

CX LogD: -2.92

Aromatic Rings: 2

Heavy Atoms: 22

QED Weighted: 0.79

Np Likeness Score: -0.59

References

1.  (2018)  Methods and compositions for inhibiting cnksr1, 

Source

Source(1):

• Patent Bioactivity Data