2,6-Difluoro-3-((1-(4-butylphenyl)-5-oxo-4,5-dihydro-1H-pyrazol-3-yl)methoxy)benzamide

ID: ALA4472740

Chembl Id: CHEMBL4472740

PubChem CID: 155535850

Max Phase: Preclinical

Molecular Formula: C21H21F2N3O3

Molecular Weight: 401.41

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CCCCc1ccc(N2N=C(COc3ccc(F)c(C(N)=O)c3F)CC2=O)cc1

Standard InChI:  InChI=1S/C21H21F2N3O3/c1-2-3-4-13-5-7-15(8-6-13)26-18(27)11-14(25-26)12-29-17-10-9-16(22)19(20(17)23)21(24)28/h5-10H,2-4,11-12H2,1H3,(H2,24,28)

Standard InChI Key:  CYEMHXINKUJVLO-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4472740

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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: 401.41

Molecular Weight (Monoisotopic): 401.1551

AlogP: 3.58

#Rotatable Bonds: 8

Polar Surface Area: 84.99

Molecular Species: NEUTRAL

HBA: 4

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 10.96

CX Basic pKa:

CX LogP: 4.03

CX LogD: 4.03

Aromatic Rings: 2

Heavy Atoms: 29

QED Weighted: 0.73

Np Likeness Score: -1.00

References

1. Bi F, Song D, Qin Y, Liu X, Teng Y, Zhang N, Zhang P, Zhang N, Ma S..  (2019)  Discovery of 1,3,4-oxadiazol-2-one-containing benzamide derivatives targeting FtsZ as highly potent agents of killing a variety of MDR bacteria strains.,  27  (14): [PMID:31200986] [10.1016/j.bmc.2019.06.010]

Source

Source(1):

• Scientific Literature