2-(1H-pyrrol-2-yl)isonicotinic acid

ID: ALA5203320

PubChem CID: 83697428

Max Phase: Preclinical

Molecular Formula: C10H8N2O2

Molecular Weight: 188.19

Names and Identifiers

Canonical SMILES:  O=C(O)c1ccnc(-c2ccc[nH]2)c1

Standard InChI:  InChI=1S/C10H8N2O2/c13-10(14)7-3-5-12-9(6-7)8-2-1-4-11-8/h1-6,11H,(H,13,14)

Standard InChI Key:  RKSPSQDURYMIDD-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

 14 15  0  0  0  0  0  0  0  0999 V2000
   -1.7232    0.2895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0086    0.7018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2967    0.2899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2967   -0.5352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0068   -0.9470    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7232   -0.5389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0086    1.5268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7232    1.9396    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2939    1.9396    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4178   -0.9478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1713   -0.6123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7232   -1.2253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3109   -1.9396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5040   -1.7681    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0
  3  2  1  0
  4  3  2  0
  5  4  1  0
  1  6  1  0
  6  5  2  0
  2  7  1  0
  7  8  2  0
  7  9  1  0
 10  4  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 10  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA5203320

   2-(1H-pyrrol-2-yl)pyridine-4-carboxylic acid

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 188.19

Molecular Weight (Monoisotopic): 188.0586

AlogP: 1.77

#Rotatable Bonds: 2

Polar Surface Area: 65.98

Molecular Species: ACID

HBA: 2

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 4

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 3.61

CX Basic pKa: 1.57

CX LogP: 1.45

CX LogD: -1.90

Aromatic Rings: 2

Heavy Atoms: 14

QED Weighted: 0.75

Np Likeness Score: -0.66

References

1. Wu Q, Young B, Wang Y, Davidoff AM, Rankovic Z, Yang J..  (2022)  Recent Advances with KDM4 Inhibitors and Potential Applications.,  65  (14.0): [PMID:35838529] [10.1021/acs.jmedchem.2c00680]

Source

Source(1):

• Scientific Literature