4-Pyrrol-1-yl-benzoic acid hydrazide

ID: ALA353046

Chembl Id: CHEMBL353046

Cas Number: 112575-84-5

PubChem CID: 3862108

Max Phase: Preclinical

Molecular Formula: C11H11N3O

Molecular Weight: 201.23

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  NNC(=O)c1ccc(-n2cccc2)cc1

Standard InChI:  InChI=1S/C11H11N3O/c12-13-11(15)9-3-5-10(6-4-9)14-7-1-2-8-14/h1-8H,12H2,(H,13,15)

Standard InChI Key:  GPXSNEVNUORJCZ-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA353046

   4-(1H-pyrrol-1-yl)benzohydrazide

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: 201.23

Molecular Weight (Monoisotopic): 201.0902

AlogP: 1.08

#Rotatable Bonds: 2

Polar Surface Area: 60.05

Molecular Species: NEUTRAL

HBA: 3

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 4

HBD (Lipinski): 3

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 2.87

CX LogP: 1.49

CX LogD: 1.49

Aromatic Rings: 2

Heavy Atoms: 15

QED Weighted: 0.43

Np Likeness Score: -1.94

References

1. Artico M, Corelli F, Massa S, Stefancich G, Avigliano L, Befani O, Marcozzi G, Sabatini S, Mondovi B..  (1988)  Inhibition of copper-dependent amine oxidases by some hydrazides of pyrrol-1-ylbenzoic and pyrrol-1-ylphenylacetic acids.,  31  (4): [PMID:3127589] [10.1021/jm00399a021]

2. Joshi SD, Vagdevi HM, Vaidya VP, Gadaginamath GS..  (2008)  Synthesis of new 4-pyrrol-1-yl benzoic acid hydrazide analogs and some derived oxadiazole, triazole and pyrrole ring systems: a novel class of potential antibacterial and antitubercular agents.,  43  (9): [PMID:18207286] [10.1016/j.ejmech.2007.11.016]

Source

Source(1):

• Scientific Literature