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TP-030-2
ID: ALA4549667
Max Phase: Preclinical
Molecular Formula: C23H21BrN4O3
Molecular Weight: 481.35
Molecule Type: Unknown
Associated Items:
ID: ALA4549667
Max Phase: Preclinical
Molecular Formula: C23H21BrN4O3
Molecular Weight: 481.35
Molecule Type: Unknown
Associated Items:
Canonical SMILES: CN1C(=O)[C@@H](N2CCc3c(nn(Cc4ccccc4)c3Br)C2=O)COc2ccccc21
Standard InChI: InChI=1S/C23H21BrN4O3/c1-26-17-9-5-6-10-19(17)31-14-18(22(26)29)27-12-11-16-20(23(27)30)25-28(21(16)24)13-15-7-3-2-4-8-15/h2-10,18H,11-14H2,1H3/t18-/m0/s1
Standard InChI Key: KHVVJKLNKLQLJZ-SFHVURJKSA-N
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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 |
MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
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Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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Molecular Weight: 481.35 | Molecular Weight (Monoisotopic): 480.0797 | AlogP: 3.12 | #Rotatable Bonds: 3 |
Polar Surface Area: 67.67 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 0 |
#RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
CX Acidic pKa: 10.89 | CX Basic pKa: | CX LogP: 2.98 | CX LogD: 2.98 |
Aromatic Rings: 3 | Heavy Atoms: 31 | QED Weighted: 0.58 | Np Likeness Score: -0.65 |
1. SGC Frankfurt. (2021) Data for DCP probe TP-030-2, [10.6019/CHEMBL4507326] |
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 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(3):