ID: ALA4852714

Max Phase: Preclinical

Molecular Formula: C29H32N4O2

Molecular Weight: 468.60

Molecule Type: Unknown

Representations

Canonical SMILES:  COc1ccc(C2CC(c3ccccc3C)=NN2c2ccc(C(=O)N3CCN(C)CC3)cc2)cc1

Standard InChI:  InChI=1S/C29H32N4O2/c1-21-6-4-5-7-26(21)27-20-28(22-10-14-25(35-3)15-11-22)33(30-27)24-12-8-23(9-13-24)29(34)32-18-16-31(2)17-19-32/h4-15,28H,16-20H2,1-3H3

Standard InChI Key:  JEPQMOXLJIDDMY-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: 468.60

Molecular Weight (Monoisotopic): 468.2525

AlogP: 4.75

#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: 4.92

CX LogD: 4.80

Aromatic Rings: 3

Heavy Atoms: 35

QED Weighted: 0.54

Np Likeness Score: -1.27

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