3-(1-methyl-1H-pyrrol-2-yl)acrylic acid

ID: ALA4777728

PubChem CID: 4962308

Max Phase: Preclinical

Molecular Formula: C8H9NO2

Molecular Weight: 151.16

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  Cn1cccc1C=CC(=O)O

Standard InChI:  InChI=1S/C8H9NO2/c1-9-6-2-3-7(9)4-5-8(10)11/h2-6H,1H3,(H,10,11)

Standard InChI Key:  XCNRMRKBMPBEBG-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

 11 11  0  0  0  0  0  0  0  0999 V2000
    9.0541  -15.3333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8791  -15.3333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1359  -14.5492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4666  -14.0625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.8016  -14.5492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4654  -13.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0169  -14.2946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8450  -13.4878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0602  -13.2332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8883  -12.4263    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4474  -13.7855    0.0000 O   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
  4  6  1  0
  5  7  1  0
  7  8  2  3
  8  9  1  0
  9 10  2  0
  9 11  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4777728

   3-(1-methylpyrrol-2-yl)prop-2-enoic 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: 151.16

Molecular Weight (Monoisotopic): 151.0633

AlogP: 1.12

#Rotatable Bonds: 2

Polar Surface Area: 42.23

Molecular Species: ACID

HBA: 2

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 3

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 4.55

CX Basic pKa: ┄

CX LogP: 1.36

CX LogD: -1.41

Aromatic Rings: 1

Heavy Atoms: 11

QED Weighted: 0.64

Np Likeness Score: -0.53

References

1. Myers SH,Ortega JA,Cavalli A.  (2020)  Synthetic Lethality through the Lens of Medicinal Chemistry.,  63  (23.0): [PMID:33135887] [10.1021/acs.jmedchem.0c00766]

Source

Source(1):

• Scientific Literature