N,N-Bis(pyridin-2-ylmethyl)-6-(thiophen-3-yl)pyrimidin-4-amine

ID: ALA4467979

PubChem CID: 155532663

Max Phase: Preclinical

Molecular Formula: C20H17N5S

Molecular Weight: 359.46

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  c1ccc(CN(Cc2ccccn2)c2cc(-c3ccsc3)ncn2)nc1

Standard InChI:  InChI=1S/C20H17N5S/c1-3-8-21-17(5-1)12-25(13-18-6-2-4-9-22-18)20-11-19(23-15-24-20)16-7-10-26-14-16/h1-11,14-15H,12-13H2

Standard InChI Key:  OTHWUACDENGMBZ-UHFFFAOYSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4467979

   ---

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: 359.46

Molecular Weight (Monoisotopic): 359.1205

AlogP: 4.20

#Rotatable Bonds: 6

Polar Surface Area: 54.80

Molecular Species: NEUTRAL

HBA: 6

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 5.06

CX LogP: 3.74

CX LogD: 3.74

Aromatic Rings: 4

Heavy Atoms: 26

QED Weighted: 0.52

Np Likeness Score: -1.80

References

1. Camacho-Hernandez GA, Stokes C, Duggan BM, Kaczanowska K, Brandao-Araiza S, Doan L, Papke RL, Taylor P..  (2019)  Synthesis, Pharmacological Characterization, and Structure-Activity Relationships of Noncanonical Selective Agonists for α7 nAChRs.,  62  (22): [PMID:31675224] [10.1021/acs.jmedchem.9b01467]

Source

Source(1):

• Scientific Literature