(S)_ZINC_3573

ID: ALA4534980

Cas Number: 2095596-11-3

PubChem CID: 95882508

Product Number: S288927, 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-/m0/s1

Standard InChI Key:  XKBSPAZCFAIBJL-HNNXBMFYSA-N

Molfile:  

C18H21N5
     RDKit          2D

 23 26  0  0  1  0  0  0  0  0999 V2000
    5.8826  -23.4556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0229  -23.3746    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.6512  -24.3266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6627  -22.0855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0712  -21.8331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2646  -20.4206    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0055  -19.7841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0042  -20.8192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5312  -19.7414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5921  -18.3063    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.5729  -17.3135    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.2088  -16.0206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6212  -16.2150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8580  -17.6275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0630  -18.3838    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.0022  -19.8189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7363  -20.4977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2079  -20.5756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1493  -22.0108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3544  -22.7671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6205  -22.0844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6791  -20.6492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4740  -19.8929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  4  2  1  1
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  4  8  1  0
  6  9  1  0
 10  9  1  0
 11 10  1  0
 12 11  2  0
 13 12  1  0
 14 13  2  0
 10 14  1  0
 15 14  1  0
 16 15  2  0
 17 16  1  0
  9 17  2  0
 16 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
M  END

Alternative Forms

1. Parent:

   

   ALA4534980

   (S)-ZINC 3573

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: 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