ERKi_NC

ID: ALA4557026

Chembl Id: CHEMBL4557026

PubChem CID: 155557179

Max Phase: Preclinical

Molecular Formula: C15H16N6O2

Molecular Weight: 312.33

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  C[C@H](NC(=O)Nc1cc2[nH]ncc2c(CO)n1)c1ccccn1

Standard InChI:  InChI=1S/C15H16N6O2/c1-9(11-4-2-3-5-16-11)18-15(23)20-14-6-12-10(7-17-21-12)13(8-22)19-14/h2-7,9,22H,8H2,1H3,(H,17,21)(H2,18,19,20,23)/t9-/m0/s1

Standard InChI Key:  XACXTPQNHGFQOD-VIFPVBQESA-N

Alternative Forms

1. Parent:

   

   ALA4557026

   ERKi-NC

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: 312.33

Molecular Weight (Monoisotopic): 312.1335

AlogP: 1.73

#Rotatable Bonds: 4

Polar Surface Area: 115.82

Molecular Species: NEUTRAL

HBA: 5

HBD: 4

#RO5 Violations: ┄

HBA (Lipinski): 8

HBD (Lipinski): 4

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 9.27

CX Basic pKa: 4.45

CX LogP: 0.27

CX LogD: 0.27

Aromatic Rings: 3

Heavy Atoms: 23

QED Weighted: 0.59

Np Likeness Score: -1.93

References

1. SGC Frankfurt.  (2021)  Data for DCP probe ERKi,  [10.6019/CHEMBL4507286]

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 Phenotypic Cellular Literature for EUbOPEN Chemogenomics Library wave 3,  [10.6019/CHEMBL5209897]

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

6. EUbOPEN.  (2023)  Affinity Biochemical Literature for EUbOPEN Chemogenomics Library wave 3,  [10.6019/CHEMBL5210307]

7. 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