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THPP-1-NC
ID: ALA4518342
Max Phase: Preclinical
Molecular Formula: C26H29BrN4O
Molecular Weight: 493.45
Molecule Type: Unknown
Associated Items:
ID: ALA4518342
Max Phase: Preclinical
Molecular Formula: C26H29BrN4O
Molecular Weight: 493.45
Molecule Type: Unknown
Associated Items:
Canonical SMILES: CC(C)CC(=O)N1CCc2nc(-c3ccc(Br)cc3)nc(N(C)Cc3ccccc3)c2C1
Standard InChI: InChI=1S/C26H29BrN4O/c1-18(2)15-24(32)31-14-13-23-22(17-31)26(30(3)16-19-7-5-4-6-8-19)29-25(28-23)20-9-11-21(27)12-10-20/h4-12,18H,13-17H2,1-3H3
Standard InChI Key: HVYWAAXJQNGKRV-UHFFFAOYSA-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: 493.45 | Molecular Weight (Monoisotopic): 492.1525 | AlogP: 5.47 | #Rotatable Bonds: 6 |
Polar Surface Area: 49.33 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 0 |
#RO5 Violations: 1 | HBA (Lipinski): 5 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 1 |
CX Acidic pKa: | CX Basic pKa: 4.63 | CX LogP: 6.45 | CX LogD: 6.45 |
Aromatic Rings: 3 | Heavy Atoms: 32 | QED Weighted: 0.46 | Np Likeness Score: -1.55 |
1. SGC Frankfurt. (2021) Data for DCP probe THPP-1, [10.6019/CHEMBL4507293] |
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 Biochemical Literature for EUbOPEN Chemogenomics Library wave 3, [10.6019/CHEMBL5210307] |
5. EUbOPEN. (2023) Selectivity Literature for EUbOPEN Chemogenomics Library wave 3, [10.6019/CHEMBL5212743] |
Source(3):