N-butyryl-3-chloro-N-(2-(4-(2-ethoxyethyl)-2-methylphenoxy)ethyl)-1,4-dimethyl-1H-pyrrole-2-carboxamide

ID: ALA2269971

Chembl Id: CHEMBL2269971

PubChem CID: 76315920

Max Phase: Preclinical

Molecular Formula: C24H33ClN2O4

Molecular Weight: 448.99

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCCC(=O)N(CCOc1ccc(CCOCC)cc1C)C(=O)c1c(Cl)c(C)cn1C

Standard InChI:  InChI=1S/C24H33ClN2O4/c1-6-8-21(28)27(24(29)23-22(25)18(4)16-26(23)5)12-14-31-20-10-9-19(15-17(20)3)11-13-30-7-2/h9-10,15-16H,6-8,11-14H2,1-5H3

Standard InChI Key:  NUYSZKSZEGVLKZ-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA2269971

   N-butanoyl-3-chloro-N-[2-[4-(2-ethoxyethyl)-2-methylphenoxy]ethyl]-1,4-dimethylpyrrole-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: 448.99

Molecular Weight (Monoisotopic): 448.2129

AlogP: 4.72

#Rotatable Bonds: 11

Polar Surface Area: 60.77

Molecular Species: NEUTRAL

HBA: 5

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 5.20

CX LogD: 5.20

Aromatic Rings: 2

Heavy Atoms: 31

QED Weighted: 0.47

Np Likeness Score: -0.74

References

1. OBATA T, FUJII K, FUNAKI E, TSUTSUMIUTI K, OHOKA A, SUIZU S, KANETSUKI Y.  (1999)  Synthesis and Selective Bioactivity of New Pyrazolecarboxamide Derivatives,  24  (1): [10.1584/jpestics.24.33]

Source

Source(1):

• Scientific Literature