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BI 99990
ID: ALA1834199
Max Phase: Preclinical
Molecular Formula: C23H25N3O3
Molecular Weight: 391.47
Molecule Type: Small molecule
Associated Items:
ID: ALA1834199
Max Phase: Preclinical
Molecular Formula: C23H25N3O3
Molecular Weight: 391.47
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CCC(=O)N[C@@H]1CC[C@H](C(=O)N(C)c2ccc(-c3nc4ccccc4o3)cc2)C1
Standard InChI: InChI=1S/C23H25N3O3/c1-3-21(27)24-17-11-8-16(14-17)23(28)26(2)18-12-9-15(10-13-18)22-25-19-6-4-5-7-20(19)29-22/h4-7,9-10,12-13,16-17H,3,8,11,14H2,1-2H3,(H,24,27)/t16-,17+/m0/s1
Standard InChI Key: YNFDIGJKJPNFFD-DLBZAZTESA-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: 391.47 | Molecular Weight (Monoisotopic): 391.1896 | AlogP: 4.15 | #Rotatable Bonds: 5 |
Polar Surface Area: 75.44 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 1 |
#RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
CX Acidic pKa: | CX Basic pKa: 0.19 | CX LogP: 3.14 | CX LogD: 3.14 |
Aromatic Rings: 3 | Heavy Atoms: 29 | QED Weighted: 0.71 | Np Likeness Score: -1.51 |
1. Kley JT, Mack J, Hamilton B, Scheuerer S, Redemann N.. (2011) Discovery of BI 99179, a potent and selective inhibitor of type I fatty acid synthase with central exposure., 21 (19): [PMID:21873051] [10.1016/j.bmcl.2011.07.083] |
2. SGC Frankfurt. (2021) Data for DCP probe BI 99179, [10.6019/CHEMBL4507280] |
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] |
7. EUbOPEN. (2023) EUbOPEN Chemogenomics Library - IncuCyte, [10.6019/CHEMBL5303304] |
8. EUbOPEN. (2023) Tm Shift (DSF) assay results for EUbOPEN Chemogenomics Library, [10.6019/CHEMBL5308504] |
Source(4):