(3-(3,4-dichlorophenyl)-3H-imidazo[4,5-b]pyridin-2-yl)(3,3-difluoroazetidin-1-yl)methanone

ID: ALA4783529

Chembl Id: CHEMBL4783529

PubChem CID: 162665987

Max Phase: Preclinical

Molecular Formula: C16H10Cl2F2N4O

Molecular Weight: 383.19

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  O=C(c1nc2cccnc2n1-c1ccc(Cl)c(Cl)c1)N1CC(F)(F)C1

Standard InChI:  InChI=1S/C16H10Cl2F2N4O/c17-10-4-3-9(6-11(10)18)24-13-12(2-1-5-21-13)22-14(24)15(25)23-7-16(19,20)8-23/h1-6H,7-8H2

Standard InChI Key:  KQDYNRPFUNNOAV-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4783529

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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: 383.19

Molecular Weight (Monoisotopic): 382.0200

AlogP: 3.82

#Rotatable Bonds: 2

Polar Surface Area: 51.02

Molecular Species: NEUTRAL

HBA: 4

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 0.10

CX LogP: 3.70

CX LogD: 3.70

Aromatic Rings: 3

Heavy Atoms: 25

QED Weighted: 0.68

Np Likeness Score: -1.65

References

1. Vadukoot AK,Sharma S,Aretz CD,Kumar S,Gautam N,Alnouti Y,Aldrich AL,Heim CE,Kielian T,Hopkins CR.  (2020)  Synthesis and SAR Studies of 1H-Pyrrolo[2,3-b]pyridine-2-carboxamides as Phosphodiesterase 4B (PDE4B) Inhibitors.,  11  (10): [PMID:33062163] [10.1021/acsmedchemlett.9b00369]

Source

Source(1):

• Scientific Literature