(4-(3-(tert-Butyl)-5-(2,3-difluoro-4-methoxyphenyl)-4,5-dihydro-1H-pyrazol-1-yl)phenyl)(4-methylpiperazin-1-yl)methanone

ID: ALA4879176

Chembl Id: CHEMBL4879176

PubChem CID: 164628091

Max Phase: Preclinical

Molecular Formula: C26H32F2N4O2

Molecular Weight: 470.56

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  COc1ccc(C2CC(C(C)(C)C)=NN2c2ccc(C(=O)N3CCN(C)CC3)cc2)c(F)c1F

Standard InChI:  InChI=1S/C26H32F2N4O2/c1-26(2,3)22-16-20(19-10-11-21(34-5)24(28)23(19)27)32(29-22)18-8-6-17(7-9-18)25(33)31-14-12-30(4)13-15-31/h6-11,20H,12-16H2,1-5H3

Standard InChI Key:  INLXRJLYIMPNFU-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4879176

   ---

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: 470.56

Molecular Weight (Monoisotopic): 470.2493

AlogP: 4.71

#Rotatable Bonds: 4

Polar Surface Area: 48.38

Molecular Species: NEUTRAL

HBA: 5

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 6.89

CX LogP: 5.06

CX LogD: 4.95

Aromatic Rings: 2

Heavy Atoms: 34

QED Weighted: 0.65

Np Likeness Score: -1.04

References

1. Abdel-Halim M, Sigler S, Racheed NAS, Hefnawy A, Fathalla RK, Hammam MA, Maher A, Maxuitenko Y, Keeton AB, Hartmann RW, Engel M, Piazza GA, Abadi AH..  (2021)  From Celecoxib to a Novel Class of Phosphodiesterase 5 Inhibitors: Trisubstituted Pyrazolines as Novel Phosphodiesterase 5 Inhibitors with Extremely High Potency and Phosphodiesterase Isozyme Selectivity.,  64  (8.0): [PMID:33793216] [10.1021/acs.jmedchem.0c01120]

Source

Source(1):

• Scientific Literature