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

ID: ALA4449712

Cas Number: 2375070-79-2

PubChem CID: 139030523

Product Number: M646839, Order Now?

Max Phase: Preclinical

Molecular Formula: C23H20FN5O2

Molecular Weight: 417.44

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  Nc1nc(NCc2ccc(Oc3ccccc3)cc2)nc(-c2c(F)cccc2CO)n1

Standard InChI:  InChI=1S/C23H20FN5O2/c24-19-8-4-5-16(14-30)20(19)21-27-22(25)29-23(28-21)26-13-15-9-11-18(12-10-15)31-17-6-2-1-3-7-17/h1-12,30H,13-14H2,(H3,25,26,27,28,29)

Standard InChI Key:  KKHDNAZPEMYUNO-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

 31 34  0  0  0  0  0  0  0  0999 V2000
   26.4913  -17.4705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.4901  -18.2901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.1982  -18.6990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.9078  -18.2896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.9050  -17.4669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.1964  -17.0617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.6081  -17.0570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.3177  -17.4646    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   30.0233  -17.0540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.0207  -16.2360    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   29.3065  -15.8302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.6037  -16.2431    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   30.7324  -17.4603    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   31.4388  -17.0494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.3005  -15.0130    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   27.1939  -16.2445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.4850  -15.8380    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   32.1478  -17.4556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.1469  -18.2723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.8551  -18.6785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.5625  -18.2675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.5571  -17.4461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.8484  -17.0436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.2721  -18.6729    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   34.2758  -19.4900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.5692  -19.9001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.5726  -20.7165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.2827  -21.1227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.9909  -20.7064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.9840  -19.8914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.6162  -18.6971    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  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 18  1  0
 21 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  2  0
 30 25  1  0
  4 31  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4449712

   MS48107

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: 417.44

Molecular Weight (Monoisotopic): 417.1601

AlogP: 4.16

#Rotatable Bonds: 7

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: 5.53

CX LogP: 4.75

CX LogD: 4.74

Aromatic Rings: 4

Heavy Atoms: 31

QED Weighted: 0.41

Np Likeness Score: -0.94

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