ID: ALA4869439

Max Phase: Preclinical

Molecular Formula: C29H31FN4O2

Molecular Weight: 486.59

Molecule Type: Unknown

Representations

Canonical SMILES:  COc1ccc(C2CC(c3ccccc3C)=NN2c2ccc(C(=O)N3CCN(C)CC3)cc2)cc1F

Standard InChI:  InChI=1S/C29H31FN4O2/c1-20-6-4-5-7-24(20)26-19-27(22-10-13-28(36-3)25(30)18-22)34(31-26)23-11-8-21(9-12-23)29(35)33-16-14-32(2)15-17-33/h4-13,18,27H,14-17,19H2,1-3H3

Standard InChI Key:  YKESFJBBYRLROW-UHFFFAOYSA-N

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

Properties

Molecular Weight: 486.59

Molecular Weight (Monoisotopic): 486.2431

AlogP: 4.89

#Rotatable Bonds: 5

Polar Surface Area: 48.38

Molecular Species: NEUTRAL

HBA: 5

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 6.89

CX LogP: 5.06

CX LogD: 4.94

Aromatic Rings: 3

Heavy Atoms: 36

QED Weighted: 0.52

Np Likeness Score: -1.46

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