(2-(4-Amino-6-((3-phenylpropyl)amino)-1,3,5-triazin-2-yl)-4-chlorophenyl)methanol

ID: ALA4465512

PubChem CID: 155531067

Max Phase: Preclinical

Molecular Formula: C19H20ClN5O

Molecular Weight: 369.86

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  Nc1nc(NCCCc2ccccc2)nc(-c2cc(Cl)ccc2CO)n1

Standard InChI:  InChI=1S/C19H20ClN5O/c20-15-9-8-14(12-26)16(11-15)17-23-18(21)25-19(24-17)22-10-4-7-13-5-2-1-3-6-13/h1-3,5-6,8-9,11,26H,4,7,10,12H2,(H3,21,22,23,24,25)

Standard InChI Key:  ITJQCZIUBPLXKZ-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

 26 28  0  0  0  0  0  0  0  0999 V2000
   33.0412   -4.0323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.0400   -4.8518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.7481   -5.2608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.4577   -4.8513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.4549   -4.0287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.7463   -3.6234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.1580   -3.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.8676   -4.0263    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   36.5733   -3.6158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.5706   -2.7977    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   35.8564   -2.3920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.1536   -2.8049    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   37.2823   -4.0220    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   37.9887   -3.6111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.8504   -1.5748    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   33.7438   -2.8062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.0349   -2.3997    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   38.6977   -4.0174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   39.4041   -3.6065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   40.1131   -4.0127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   40.1125   -4.8299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   40.8207   -5.2361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   41.5280   -4.8252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   41.5227   -4.0037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   40.8139   -3.6013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.7479   -6.0780    0.0000 Cl  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
  3 26  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4465512

   ---

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: 369.86

Molecular Weight (Monoisotopic): 369.1356

AlogP: 3.31

#Rotatable Bonds: 7

Polar Surface Area: 96.95

Molecular Species: NEUTRAL

HBA: 6

HBD: 3

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): 4

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 6.43

CX LogP: 4.41

CX LogD: 4.36

Aromatic Rings: 3

Heavy Atoms: 26

QED Weighted: 0.55

Np Likeness Score: -0.91

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