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ERKi-NC
ID: ALA4557026
Max Phase: Preclinical
Molecular Formula: C15H16N6O2
Molecular Weight: 312.33
Molecule Type: Unknown
Associated Items:
ID: ALA4557026
Max Phase: Preclinical
Molecular Formula: C15H16N6O2
Molecular Weight: 312.33
Molecule Type: Unknown
Associated Items:
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
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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 |
MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
---|
Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
---|
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: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 0 |
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 |
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(3):