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BI 1675
ID: ALA4516471
Max Phase: Preclinical
Molecular Formula: C29H38N4O7
Molecular Weight: 554.64
Molecule Type: Unknown
Associated Items:
ID: ALA4516471
Max Phase: Preclinical
Molecular Formula: C29H38N4O7
Molecular Weight: 554.64
Molecule Type: Unknown
Associated Items:
Canonical SMILES: O=C(N[C@H]1CCCCC/C=C\C2C[C@@]2(C(=O)O)NC(=O)[C@@H]2C[C@@H](Oc3ccncc3)CN2C1=O)OC1CCCC1
Standard InChI: InChI=1S/C29H38N4O7/c34-25-24-16-22(39-21-12-14-30-15-13-21)18-33(24)26(35)23(31-28(38)40-20-9-6-7-10-20)11-5-3-1-2-4-8-19-17-29(19,32-25)27(36)37/h4,8,12-15,19-20,22-24H,1-3,5-7,9-11,16-18H2,(H,31,38)(H,32,34)(H,36,37)/b8-4-/t19?,22-,23+,24+,29-/m1/s1
Standard InChI Key: WJXNVDYYZYLOAF-GILVJNHZSA-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 |
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Molecular Weight: 554.64 | Molecular Weight (Monoisotopic): 554.2740 | AlogP: 2.95 | #Rotatable Bonds: 5 |
Polar Surface Area: 147.16 | Molecular Species: ACID | HBA: 7 | HBD: 3 |
#RO5 Violations: 1 | HBA (Lipinski): 11 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 2 |
CX Acidic pKa: 3.60 | CX Basic pKa: 6.46 | CX LogP: 1.14 | CX LogD: 0.17 |
Aromatic Rings: 1 | Heavy Atoms: 40 | QED Weighted: 0.47 | Np Likeness Score: 0.47 |
1. SGC Frankfurt. (2021) Data for DCP probe BI-1230, [10.6019/CHEMBL4507284] |
2. EUbOPEN. (2023) EUbOPEN Chemogenomics Library - IncuCyte, [10.6019/CHEMBL5303304] |
3. EUbOPEN. (2023) EUbOPEN Chemogenomics Library - IncuCyte, [10.6019/CHEMBL5303304] |
4. EUbOPEN. (2023) Tm Shift (DSF) assay results for EUbOPEN Chemogenomics Library, [10.6019/CHEMBL5308504] |
Source(2):