N-phenyl-1H-pyrrole-2-carboxamide

ID: ALA376643

Chembl Id: CHEMBL376643

Cas Number: 4778-75-0

PubChem CID: 899774

Max Phase: Preclinical

Molecular Formula: C11H10N2O

Molecular Weight: 186.21

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=C(Nc1ccccc1)c1ccc[nH]1

Standard InChI:  InChI=1S/C11H10N2O/c14-11(10-7-4-8-12-10)13-9-5-2-1-3-6-9/h1-8,12H,(H,13,14)

Standard InChI Key:  MZPAQCAPWLAKSD-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA376643

   N-phenyl-1H-pyrrole-2-carboxamide

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: 186.21

Molecular Weight (Monoisotopic): 186.0793

AlogP: 2.27

#Rotatable Bonds: 2

Polar Surface Area: 44.89

Molecular Species: NEUTRAL

HBA: 1

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 3

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 13.31

CX Basic pKa: ┄

CX LogP: 2.07

CX LogD: 2.07

Aromatic Rings: 2

Heavy Atoms: 14

QED Weighted: 0.74

Np Likeness Score: -1.41

References

1. La Regina G, Silvestri R, Artico M, Lavecchia A, Novellino E, Befani O, Turini P, Agostinelli E..  (2007)  New pyrrole inhibitors of monoamine oxidase: synthesis, biological evaluation, and structural determinants of MAO-A and MAO-B selectivity.,  50  (5): [PMID:17256833] [10.1021/jm060882y]

2. PubChem BioAssay data set, 

3. Shelke SM, Bhosale SH, Dash RC, Suryawanshi MR, Mahadik KR..  (2011)  Exploration of new scaffolds as potential MAO-A inhibitors using pharmacophore and 3D-QSAR based in silico screening.,  21  (8): [PMID:21397504] [10.1016/j.bmcl.2011.02.072]

Source

Source(2):

• Scientific Literature
• PubChem BioAssays