ID: ALA3585874

Max Phase: Preclinical

Molecular Formula: C21H28F2N2O5

Molecular Weight: 426.46

Molecule Type: Small molecule

Representations

Canonical SMILES:  CC1CN(C(=O)CO/N=C/c2ccc(OC(F)F)c(OC3CCCC3)c2)CC(C)O1

Standard InChI:  InChI=1S/C21H28F2N2O5/c1-14-11-25(12-15(2)28-14)20(26)13-27-24-10-16-7-8-18(30-21(22)23)19(9-16)29-17-5-3-4-6-17/h7-10,14-15,17,21H,3-6,11-13H2,1-2H3/b24-10+

Standard InChI Key:  YRGXPDDUADZCCU-YSURURNPSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 426.46

Molecular Weight (Monoisotopic): 426.1966

AlogP: 3.60

#Rotatable Bonds: 8

Polar Surface Area: 69.59

Molecular Species: NEUTRAL

HBA: 6

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 7

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 3.03

CX LogP: 3.77

CX LogD: 3.77

Aromatic Rings: 1

Heavy Atoms: 30

QED Weighted: 0.47

Np Likeness Score: -1.14

References

1. Brullo C, Massa M, Villa C, Ricciarelli R, Rivera D, Pronzato MA, Fedele E, Barocelli E, Bertoni S, Flammini L, Bruno O..  (2015)  Synthesis, biological activities and pharmacokinetic properties of new fluorinated derivatives of selective PDE4D inhibitors.,  23  (13): [PMID:25936260] [10.1016/j.bmc.2015.04.027]

2. Peng T,Qi B,He J,Ke H,Shi J.  (2020)  Advances in the Development of Phosphodiesterase-4 Inhibitors.,  63  (19): [PMID:32255344] [10.1021/acs.jmedchem.9b02170]

Source

Source(1):

• Scientific Literature