(2-(4-Amino-6-((3-(4-phenoxyphenyl)propyl)amino)-1,3,5-triazin-2-yl)-3-fluorophenyl)methanol

ID: ALA4524463

PubChem CID: 155520071

Max Phase: Preclinical

Molecular Formula: C25H24FN5O2

Molecular Weight: 445.50

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  Nc1nc(NCCCc2ccc(Oc3ccccc3)cc2)nc(-c2c(F)cccc2CO)n1

Standard InChI:  InChI=1S/C25H24FN5O2/c26-21-10-4-7-18(16-32)22(21)23-29-24(27)31-25(30-23)28-15-5-6-17-11-13-20(14-12-17)33-19-8-2-1-3-9-19/h1-4,7-14,32H,5-6,15-16H2,(H3,27,28,29,30,31)

Standard InChI Key:  LAIOHSSSQINBTC-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

 33 36  0  0  0  0  0  0  0  0999 V2000
    3.2385   -4.7587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2373   -5.5782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9454   -5.9872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6550   -5.5777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6522   -4.7551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9436   -4.3498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3553   -4.3451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0649   -4.7527    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.7705   -4.3421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7679   -3.5241    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0537   -3.1183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3509   -3.5313    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.4796   -4.7484    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.1860   -4.3375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0477   -2.3012    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9411   -3.5326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2322   -3.1261    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8950   -4.7438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6014   -4.3329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3104   -4.7391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3097   -5.5563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0180   -5.9625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7253   -5.5515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7200   -4.7301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0112   -4.3276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4349   -5.9569    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.1407   -5.5450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8482   -5.9519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5535   -5.5407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5502   -4.7226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8356   -4.3175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1332   -4.7310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3634   -5.9852    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12  7  1  0
  5  7  1  0
  9 13  1  0
 13 14  1  0
 11 15  1  0
  6 16  1  0
 16 17  1  0
 14 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 20  1  0
 23 26  1  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  2  0
 32 27  1  0
  4 33  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4524463

   ---

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: 445.50

Molecular Weight (Monoisotopic): 445.1914

AlogP: 4.59

#Rotatable Bonds: 9

Polar Surface Area: 106.18

Molecular Species: NEUTRAL

HBA: 7

HBD: 3

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): 4

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 5.57

CX LogP: 5.44

CX LogD: 5.44

Aromatic Rings: 4

Heavy Atoms: 33

QED Weighted: 0.32

Np Likeness Score: -0.85

References

1. Yu X, Huang XP, Kenakin TP, Slocum ST, Chen X, Martini ML, Liu J, Jin J..  (2019)  Design, Synthesis, and Characterization of Ogerin-Based Positive Allosteric Modulators for G Protein-Coupled Receptor 68 (GPR68).,  62  (16): [PMID:31298539] [10.1021/acs.jmedchem.9b00869]

Source

Source(1):

• Scientific Literature