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BI 9446
ID: ALA4577237
Max Phase: Preclinical
Molecular Formula: C30H25Cl2N7O3
Molecular Weight: 602.48
Molecule Type: Unknown
Associated Items:
ID: ALA4577237
Max Phase: Preclinical
Molecular Formula: C30H25Cl2N7O3
Molecular Weight: 602.48
Molecule Type: Unknown
Associated Items:
Canonical SMILES: C[C@@]1(Cc2ccc(C#N)cc2)C(=O)N(c2cc(Cl)cc(Cl)c2)c2ncc(C(=O)NC3(c4nc(C5CCC5)no4)CC3)n21
Standard InChI: InChI=1S/C30H25Cl2N7O3/c1-29(14-17-5-7-18(15-33)8-6-17)27(41)38(22-12-20(31)11-21(32)13-22)28-34-16-23(39(28)29)25(40)36-30(9-10-30)26-35-24(37-42-26)19-3-2-4-19/h5-8,11-13,16,19H,2-4,9-10,14H2,1H3,(H,36,40)/t29-/m1/s1
Standard InChI Key: VATLFUUMDRXLTK-GDLZYMKVSA-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: 602.48 | Molecular Weight (Monoisotopic): 601.1396 | AlogP: 5.77 | #Rotatable Bonds: 7 |
Polar Surface Area: 129.94 | Molecular Species: NEUTRAL | HBA: 8 | HBD: 1 |
#RO5 Violations: 2 | HBA (Lipinski): 10 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 2 |
CX Acidic pKa: 11.25 | CX Basic pKa: 1.28 | CX LogP: 5.42 | CX LogD: 5.42 |
Aromatic Rings: 4 | Heavy Atoms: 42 | QED Weighted: 0.28 | Np Likeness Score: -1.16 |
1. SGC Frankfurt. (2021) Data for DCP probe BI-1950, [10.6019/CHEMBL4507282] |
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] |
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(3):