6-(7-methoxy-2-(trifluoromethyl)-3,3a-dihydropyrazolo[1,5-a]pyridin-4-yl)-5-methyl-2-(5-(4-(4-methyl-6-oxo-1,4,5,6-tetrahydropyridazin-3-yl)phenoxy)pentyl)-4,5-dihydropyridazin-3(2H)-one

ID: ALA4761658

PubChem CID: 162660309

Max Phase: Preclinical

Molecular Formula: C30H35F3N6O4

Molecular Weight: 600.64

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  COC1=CC=C(C2=NN(CCCCCOc3ccc(C4=NNC(=O)CC4C)cc3)C(=O)CC2C)C2CC(C(F)(F)F)=NN12

Standard InChI:  InChI=1S/C30H35F3N6O4/c1-18-15-25(40)34-35-28(18)20-7-9-21(10-8-20)43-14-6-4-5-13-38-26(41)16-19(2)29(37-38)22-11-12-27(42-3)39-23(22)17-24(36-39)30(31,32)33/h7-12,18-19,23H,4-6,13-17H2,1-3H3,(H,34,40)

Standard InChI Key:  WOQABYVBVBXNMZ-UHFFFAOYSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4761658

   ---

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

Calculated Properties

Molecular Weight: 600.64

Molecular Weight (Monoisotopic): 600.2672

AlogP: 4.74

#Rotatable Bonds: 10

Polar Surface Area: 108.19

Molecular Species: NEUTRAL

HBA: 8

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 10

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 11.79

CX Basic pKa: 3.67

CX LogP: 4.41

CX LogD: 4.41

Aromatic Rings: 1

Heavy Atoms: 43

QED Weighted: 0.39

Np Likeness Score: -0.42

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