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

ID: ALA3613125

Chembl Id: CHEMBL3613125

PubChem CID: 122188748

Max Phase: Preclinical

Molecular Formula: C24H17N5OS2

Molecular Weight: 455.57

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COc1ccc(-c2c(C#N)c(N)nc(SCc3csc(-c4ccccc4)n3)c2C#N)cc1

Standard InChI:  InChI=1S/C24H17N5OS2/c1-30-18-9-7-15(8-10-18)21-19(11-25)22(27)29-24(20(21)12-26)32-14-17-13-31-23(28-17)16-5-3-2-4-6-16/h2-10,13H,14H2,1H3,(H2,27,29)

Standard InChI Key:  NDOSNWYPBJCLHL-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA3613125

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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: 455.57

Molecular Weight (Monoisotopic): 455.0875

AlogP: 5.50

#Rotatable Bonds: 6

Polar Surface Area: 108.61

Molecular Species: NEUTRAL

HBA: 8

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 6

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: 2.01

CX LogP: 5.12

CX LogD: 5.12

Aromatic Rings: 4

Heavy Atoms: 32

QED Weighted: 0.38

Np Likeness Score: -1.69

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