4-(2-Amino-thiazol-4-yl)-1H-pyrrole-2-carbaldehyde

ID: ALA153105

PubChem CID: 44367504

Max Phase: Preclinical

Molecular Formula: C8H7N3OS

Molecular Weight: 193.23

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Nc1nc(-c2c[nH]c(C=O)c2)cs1

Standard InChI:  InChI=1S/C8H7N3OS/c9-8-11-7(4-13-8)5-1-6(3-12)10-2-5/h1-4,10H,(H2,9,11)

Standard InChI Key:  GZCAFFHKYWIHDF-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 13 14  0  0  0  0  0  0  0  0999 V2000
    3.4167   -4.9125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4625   -4.7250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9792   -5.0875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0750   -5.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4292   -5.8792    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.0500   -4.8417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3917   -4.1292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9917   -5.6792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9417   -3.8792    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3417   -4.3167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750   -5.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9417   -4.2542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1792   -3.7042    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  1  0
  3  1  1  0
  4  1  2  0
  5  4  1  0
  6  2  1  0
  7  2  2  0
  8  3  2  0
  9  7  1  0
 10  6  2  0
 11  4  1  0
 12 10  1  0
 13 12  2  0
  8  5  1  0
  9 10  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA153105

   4-(2-amino-1,3-thiazol-4-yl)-1H-pyrrole-2-carbaldehyde

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: 193.23

Molecular Weight (Monoisotopic): 193.0310

AlogP: 1.53

#Rotatable Bonds: 2

Polar Surface Area: 71.77

Molecular Species: NEUTRAL

HBA: 4

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 4

HBD (Lipinski): 3

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 12.22

CX Basic pKa: 4.02

CX LogP: 1.23

CX LogD: 1.23

Aromatic Rings: 2

Heavy Atoms: 13

QED Weighted: 0.71

Np Likeness Score: -0.66

References

1. LaMattina JL, McCarthy PA, Reiter LA, Holt WF, Yeh LA..  (1990)  Antiulcer agents. 4-substituted 2-guanidinothiazoles: reversible, competitive, and selective inhibitors of gastric H+,K(+)-ATPase.,  33  (2): [PMID:2153817] [10.1021/jm00164a012]

Source

Source(1):

• Scientific Literature