2-Amino-4-(4-methoxyphenyl)-6-[(2-morpholinothiazol-4-yl)methylthio]pyridine-3,5-dicarbonitrile

ID: ALA3613126

Chembl Id: CHEMBL3613126

PubChem CID: 122188749

Max Phase: Preclinical

Molecular Formula: C22H20N6O2S2

Molecular Weight: 464.58

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COc1ccc(-c2c(C#N)c(N)nc(SCc3csc(N4CCOCC4)n3)c2C#N)cc1

Standard InChI:  InChI=1S/C22H20N6O2S2/c1-29-16-4-2-14(3-5-16)19-17(10-23)20(25)27-21(18(19)11-24)31-12-15-13-32-22(26-15)28-6-8-30-9-7-28/h2-5,13H,6-9,12H2,1H3,(H2,25,27)

Standard InChI Key:  FFFYRUMZWXFMNZ-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA3613126

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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

Calculated Properties

Molecular Weight: 464.58

Molecular Weight (Monoisotopic): 464.1089

AlogP: 3.67

#Rotatable Bonds: 6

Polar Surface Area: 121.08

Molecular Species: NEUTRAL

HBA: 10

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 8

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 2.52

CX LogP: 3.67

CX LogD: 3.67

Aromatic Rings: 3

Heavy Atoms: 32

QED Weighted: 0.54

Np Likeness Score: -1.96

References

1. Louvel J, Guo D, Soethoudt M, Mocking TA, Lenselink EB, Mulder-Krieger T, Heitman LH, IJzerman AP..  (2015)  Structure-kinetics relationships of Capadenoson derivatives as adenosine A1 receptor agonists.,  101  [PMID:26210506] [10.1016/j.ejmech.2015.07.023]

Source

Source(1):

• Scientific Literature