ID: ALA4861917

Max Phase: Preclinical

Molecular Formula: C26H27N3O3

Molecular Weight: 429.52

Molecule Type: Unknown

Representations

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

Standard InChI:  InChI=1S/C26H27N3O3/c1-18-5-3-4-6-23(18)24-17-25(19-9-13-22(32-2)14-10-19)29(28-24)21-11-7-20(8-12-21)26(31)27-15-16-30/h3-14,25,30H,15-17H2,1-2H3,(H,27,31)

Standard InChI Key:  IAANKOGQBDQYIA-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: 429.52

Molecular Weight (Monoisotopic): 429.2052

AlogP: 4.08

#Rotatable Bonds: 7

Polar Surface Area: 74.16

Molecular Species: NEUTRAL

HBA: 5

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 4.44

CX LogP: 4.16

CX LogD: 4.15

Aromatic Rings: 3

Heavy Atoms: 32

QED Weighted: 0.59

Np Likeness Score: -1.07

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