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BI 4395
ID: ALA1939880
Max Phase: Preclinical
Molecular Formula: C21H18N4O3
Molecular Weight: 374.40
Molecule Type: Small molecule
Associated Items:
ID: ALA1939880
Max Phase: Preclinical
Molecular Formula: C21H18N4O3
Molecular Weight: 374.40
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: Cn1nc(C(=O)NCc2ccc(C(=O)O)cc2)cc1-c1ccc2[nH]ccc2c1
Standard InChI: InChI=1S/C21H18N4O3/c1-25-19(16-6-7-17-15(10-16)8-9-22-17)11-18(24-25)20(26)23-12-13-2-4-14(5-3-13)21(27)28/h2-11,22H,12H2,1H3,(H,23,26)(H,27,28)
Standard InChI Key: FOIUQQUDMFDDDC-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: 374.40 | Molecular Weight (Monoisotopic): 374.1379 | AlogP: 3.20 | #Rotatable Bonds: 5 |
Polar Surface Area: 100.01 | Molecular Species: ACID | HBA: 4 | HBD: 3 |
#RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
CX Acidic pKa: 4.07 | CX Basic pKa: 0.16 | CX LogP: 2.91 | CX LogD: -0.21 |
Aromatic Rings: 4 | Heavy Atoms: 28 | QED Weighted: 0.50 | Np Likeness Score: -1.25 |
1. Taylor SJ, Abeywardane A, Liang S, Muegge I, Padyana AK, Xiong Z, Hill-Drzewi M, Farmer B, Li X, Collins B, Li JX, Heim-Riether A, Proudfoot J, Zhang Q, Goldberg D, Zuvela-Jelaska L, Zaher H, Li J, Farrow NA.. (2011) Fragment-based discovery of indole inhibitors of matrix metalloproteinase-13., 54 (23): [PMID:22017539] [10.1021/jm201129m] |
2. SGC Frankfurt. (2021) Data for DCP probe BI-4394, [10.6019/CHEMBL4507281] |
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):