Ogerin

ID: ALA4548689

Cas Number: 1309198-71-7

PubChem CID: 56707820

Product Number: O288325, Order Now?

Max Phase: Preclinical

Molecular Formula: C17H17N5O

Molecular Weight: 307.36

Molecule Type: Unknown

Names and Identifiers

Synonyms: Zinc67740571 | Ogerin|1309198-71-7|ZINC67740571|(2-(4-Amino-6-(benzylamino)-1,3,5-triazin-2-yl)phenyl)methanol|2-[4-Amino-6-[(phenylmethyl)amino]-1,3,5-triazin-2-yl]benzenemethanol|{2-[4-amino-6-(benzylamino)-1,3,5-triazin-2-yl]phenyl}methanol|[2-[4-amino-6-(benzylamino)-1,3,5-triazin-2-yl]phenyl]methanol|GTPL9155|Ogerin, >=98% (HPLC)|CHEMBL4548689|BCP30307|AKOS027322977|SB73726|MS-24454|HY-110279|CS-0033147|EN300-254871|Z2289799517|ZINC67740571; ZINC-67740571; ZINC 67740571|2-[4-Amino-6-[(phenyShow More⌵

Canonical SMILES:  Nc1nc(NCc2ccccc2)nc(-c2ccccc2CO)n1

Standard InChI:  InChI=1S/C17H17N5O/c18-16-20-15(14-9-5-4-8-13(14)11-23)21-17(22-16)19-10-12-6-2-1-3-7-12/h1-9,23H,10-11H2,(H3,18,19,20,21,22)

Standard InChI Key:  MDGIEDNDSFMSLP-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

 23 25  0  0  0  0  0  0  0  0999 V2000
    3.5604   -5.0517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5592   -5.8712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2673   -6.2802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9769   -5.8708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9741   -5.0481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2655   -4.6428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6772   -4.6381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3868   -5.0458    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0925   -4.6352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0898   -3.8171    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3756   -3.4114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6728   -3.8243    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.8015   -5.0415    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5079   -4.6305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2169   -5.0368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2160   -5.8535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9242   -6.2597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6316   -5.8487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6263   -5.0273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9175   -4.6248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3696   -2.5942    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2631   -3.8256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5541   -3.4192    0.0000 O   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
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 15  1  0
 11 21  1  0
  6 22  1  0
 22 23  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4548689

   Ogerin

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: Yes

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 307.36

Molecular Weight (Monoisotopic): 307.1433

AlogP: 2.23

#Rotatable Bonds: 5

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: 6.45

CX LogP: 3.15

CX LogD: 3.10

Aromatic Rings: 3

Heavy Atoms: 23

QED Weighted: 0.67

Np Likeness Score: -0.81

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]

2. SGC Frankfurt.  (2021)  Data for DCP probe Ogerin,  [10.6019/CHEMBL4507323]

3.  (2021)  EUbOPEN Chemogenomics Library wave 1,  [10.6019/CHEMBL4689842]

4. EUbOPEN.  (2022)  EUbOPEN Chemogenomics Library wave 2 - DSF,  [10.6019/CHEMBL5060014]

5. EUbOPEN.  (2023)  Affinity Phenotypic Cellular Literature for EUbOPEN Chemogenomics Library wave 3,  [10.6019/CHEMBL5209897]

6. EUbOPEN.  (2023)  Selectivity Literature for EUbOPEN Chemogenomics Library wave 3,  [10.6019/CHEMBL5212743]

Source

Source(4):

• Scientific Literature
• Donated Chemical Probes - SGC Frankfurt
• EUbOPEN Chemogenomic Library
• Literature data from EUbOPEN Chemogenomic Library