6-(2-Fluoro-4-methoxyphenyl)-N,N-bis(pyridin-2-ylmethyl)-pyrimidin-4-amine

ID: ALA4537452

PubChem CID: 155548271

Max Phase: Preclinical

Molecular Formula: C23H20FN5O

Molecular Weight: 401.45

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  COc1ccc(-c2cc(N(Cc3ccccn3)Cc3ccccn3)ncn2)c(F)c1

Standard InChI:  InChI=1S/C23H20FN5O/c1-30-19-8-9-20(21(24)12-19)22-13-23(28-16-27-22)29(14-17-6-2-4-10-25-17)15-18-7-3-5-11-26-18/h2-13,16H,14-15H2,1H3

Standard InChI Key:  TZRMSEJLPYCPEI-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

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   37.6687   -8.9497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.6659   -8.1270    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   36.9573   -7.7217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.5430   -9.3582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.8372   -8.9476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   36.2603  -11.3999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   37.6772  -11.3958    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   39.7891  -10.1706    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   40.4967  -10.5780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   41.2047  -10.1682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   41.2008   -9.3468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   40.4927   -8.9431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.8390   -8.1304    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   33.4211  -10.5820    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   32.7132  -10.1738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 10 29  1  0
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M  END

Alternative Forms

1. Parent:

   

   ALA4537452

   ---

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: 401.45

Molecular Weight (Monoisotopic): 401.1652

AlogP: 4.29

#Rotatable Bonds: 7

Polar Surface Area: 64.03

Molecular Species: NEUTRAL

HBA: 6

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 4.53

CX LogP: 3.95

CX LogD: 3.95

Aromatic Rings: 4

Heavy Atoms: 30

QED Weighted: 0.46

Np Likeness Score: -1.24

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