(R)_ZINC_3573

ID: ALA4520293

PubChem CID: 95882507

Product Number: R613351, Order Now?

Max Phase: Preclinical

Molecular Formula: C18H21N5

Molecular Weight: 307.40

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CN(C)[C@@H]1CCN(c2cc(-c3ccccc3)nc3ccnn23)C1

Standard InChI:  InChI=1S/C18H21N5/c1-21(2)15-9-11-22(13-15)18-12-16(14-6-4-3-5-7-14)20-17-8-10-19-23(17)18/h3-8,10,12,15H,9,11,13H2,1-2H3/t15-/m1/s1

Standard InChI Key:  XKBSPAZCFAIBJL-OAHLLOKOSA-N

Molfile:  

C18H21N5
     RDKit          2D

 23 26  0  0  1  0  0  0  0  0999 V2000
    7.3648  -12.9142    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0325  -13.8390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9499  -11.5994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2388  -10.3618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1959   -9.2856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4806   -9.8687    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.7176   -9.1370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7182   -7.7006    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.9545   -6.9692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6587   -5.5680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2394   -5.4329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6583   -6.7514    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.1902   -7.6743    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.1896   -9.1108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4260   -9.8162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6624   -9.0810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8981   -9.7860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8998  -11.2225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6634  -11.9577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4277  -11.2526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9533   -9.8421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3466  -11.2881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2288  -13.0429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  3  1  1  6
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12  8  1  0
  9 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 15 20  2  0
 14 21  1  0
  7 21  2  0
  6 22  1  0
  3 22  1  0
  1 23  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4520293

   (R)-ZINC-3573

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: 307.40

Molecular Weight (Monoisotopic): 307.1797

AlogP: 2.54

#Rotatable Bonds: 3

Polar Surface Area: 36.67

Molecular Species: BASE

HBA: 5

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 9.18

CX LogP: 2.85

CX LogD: 1.07

Aromatic Rings: 3

Heavy Atoms: 23

QED Weighted: 0.74

Np Likeness Score: -1.81

References

1. SGC Frankfurt.  (2021)  Data for DCP probe (R)-ZINC-3573,  [10.6019/CHEMBL4507322]

2.  (2021)  EUbOPEN Chemogenomics Library wave 1,  [10.6019/CHEMBL4689842]

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

4. EUbOPEN.  (2023)  Affinity On-target Cellular Literature for EUbOPEN Chemogenomics Library wave 3,  [10.6019/CHEMBL5210121]

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

Source

Source(3):

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