5-(2-(piperidin-4-yl)thiazol-5-yl)-3-(pyridin-4-ylmethoxy)pyridin-2-amine

ID: ALA4749141

Chembl Id: CHEMBL4749141

PubChem CID: 122197569

Max Phase: Preclinical

Molecular Formula: C19H21N5OS

Molecular Weight: 367.48

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  Nc1ncc(-c2cnc(C3CCNCC3)s2)cc1OCc1ccncc1

Standard InChI:  InChI=1S/C19H21N5OS/c20-18-16(25-12-13-1-5-21-6-2-13)9-15(10-23-18)17-11-24-19(26-17)14-3-7-22-8-4-14/h1-2,5-6,9-11,14,22H,3-4,7-8,12H2,(H2,20,23)

Standard InChI Key:  HSEGDFMLRPWOHH-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4749141

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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: 367.48

Molecular Weight (Monoisotopic): 367.1467

AlogP: 3.23

#Rotatable Bonds: 5

Polar Surface Area: 85.95

Molecular Species: BASE

HBA: 7

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 9.87

CX LogP: 1.40

CX LogD: -1.01

Aromatic Rings: 3

Heavy Atoms: 26

QED Weighted: 0.72

Np Likeness Score: -0.52

References

1. May-Dracka TL,Arduini R,Bertolotti-Ciarlet A,Bhisetti G,Brickelmaier M,Cahir-McFarland E,Enyedy I,Fontenot JD,Hesson T,Little K,Lyssikatos J,Marcotte D,McKee T,Murugan P,Patterson T,Peng H,Rushe M,Silvian L,Spilker K,Wu P,Xin Z,Burkly LC.  (2018)  Investigating small molecules to inhibit germinal center kinase-like kinase (GLK/MAP4K3) upstream of PKCθ phosphorylation: Potential therapy to modulate T cell dependent immunity.,  28  (10): [PMID:29636220] [10.1016/j.bmcl.2018.03.032]

Source

Source(1):

• Scientific Literature