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TP-021n
ID: ALA4063249
Max Phase: Preclinical
Molecular Formula: C14H9ClN4O
Molecular Weight: 284.71
Molecule Type: Small molecule
Associated Items:
ID: ALA4063249
Max Phase: Preclinical
Molecular Formula: C14H9ClN4O
Molecular Weight: 284.71
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: N#Cc1ccc(Nc2ccc3[nH]c(=O)[nH]c3c2)c(Cl)c1
Standard InChI: InChI=1S/C14H9ClN4O/c15-10-5-8(7-16)1-3-11(10)17-9-2-4-12-13(6-9)19-14(20)18-12/h1-6,17H,(H2,18,19,20)
Standard InChI Key: BZXKWTWZOMZUEU-UHFFFAOYSA-N
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Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
Molecule Type: Small molecule | 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: 284.71 | Molecular Weight (Monoisotopic): 284.0465 | AlogP: 3.12 | #Rotatable Bonds: 2 |
Polar Surface Area: 84.47 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 3 |
#RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
CX Acidic pKa: 12.88 | CX Basic pKa: | CX LogP: 3.05 | CX LogD: 3.05 |
Aromatic Rings: 3 | Heavy Atoms: 20 | QED Weighted: 0.68 | Np Likeness Score: -2.04 |
1. Yasui T, Yamamoto T, Sakai N, Asano K, Takai T, Yoshitomi Y, Davis M, Takagi T, Sakamoto K, Sogabe S, Kamada Y, Lane W, Snell G, Iwata M, Goto M, Inooka H, Sakamoto JI, Nakada Y, Imaeda Y.. (2017) Discovery of a novel B-cell lymphoma 6 (BCL6)-corepressor interaction inhibitor by utilizing structure-based drug design., 25 (17): [PMID:28760529] [10.1016/j.bmc.2017.07.037] |
2. SGC Frankfurt. (2021) Data for DCP probe TP-021, [10.6019/CHEMBL4507304] |
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 Biochemical Literature for EUbOPEN Chemogenomics Library wave 3, [10.6019/CHEMBL5210307] |
6. EUbOPEN. (2023) Selectivity Literature for EUbOPEN Chemogenomics Library wave 3, [10.6019/CHEMBL5212743] |
Source(4):