ID: ALA4778407

Max Phase: Preclinical

Molecular Formula: C51H50Cl2F2N4O9

Molecular Weight: 971.88

Molecule Type: Unknown

Representations

Canonical SMILES:  O=C(O[C@@H](Cc1c(Cl)c[n+]([O-])cc1Cl)c1ccc(OC(F)F)c(OCC2CC2)c1)C1CN(C(=O)c2ccc(COc3cccc(CN(C(=O)O[C@H]4CN5CCC4CC5)c4ccccc4)c3)cc2)C1

Standard InChI:  InChI=1S/C51H50Cl2F2N4O9/c52-42-27-58(63)28-43(53)41(42)23-45(37-15-16-44(67-50(54)55)46(22-37)65-31-32-9-10-32)66-49(61)38-25-57(26-38)48(60)36-13-11-33(12-14-36)30-64-40-8-4-5-34(21-40)24-59(39-6-2-1-3-7-39)51(62)68-47-29-56-19-17-35(47)18-20-56/h1-8,11-16,21-22,27-28,32,35,38,45,47,50H,9-10,17-20,23-26,29-31H2/t45-,47-/m0/s1

Standard InChI Key:  FWTNYXVPIAEBOQ-FJDTUDISSA-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: 971.88

Molecular Weight (Monoisotopic): 970.2923

AlogP: 9.43

#Rotatable Bonds: 18

Polar Surface Area: 134.02

Molecular Species: BASE

HBA: 10

HBD: 0

#RO5 Violations: 2

HBA (Lipinski): 13

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 3

CX Acidic pKa:

CX Basic pKa: 8.88

CX LogP: 8.22

CX LogD: 6.73

Aromatic Rings: 5

Heavy Atoms: 68

QED Weighted: 0.05

Np Likeness Score: -0.83

References

1. 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