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BI 1230
ID: ALA4588900
Max Phase: Preclinical
Molecular Formula: C42H52N6O9S
Molecular Weight: 816.98
Molecule Type: Unknown
Associated Items:
ID: ALA4588900
Max Phase: Preclinical
Molecular Formula: C42H52N6O9S
Molecular Weight: 816.98
Molecule Type: Unknown
Associated Items:
Canonical SMILES: COc1ccc2c(O[C@@H]3C[C@H]4C(=O)N[C@]5(C(=O)O)CC5/C=C\CCCCC[C@H](NC(=O)OC5CCCC5)C(=O)N4C3)cc(-c3csc(NC(=O)C(C)C)n3)nc2c1C
Standard InChI: InChI=1S/C42H52N6O9S/c1-23(2)36(49)46-40-44-31(22-58-40)30-19-34(28-16-17-33(55-4)24(3)35(28)43-30)56-27-18-32-37(50)47-42(39(52)53)20-25(42)12-8-6-5-7-9-15-29(38(51)48(32)21-27)45-41(54)57-26-13-10-11-14-26/h8,12,16-17,19,22-23,25-27,29,32H,5-7,9-11,13-15,18,20-21H2,1-4H3,(H,45,54)(H,47,50)(H,52,53)(H,44,46,49)/b12-8-/t25?,27-,29+,32+,42-/m1/s1
Standard InChI Key: YQCVJBZPFAJZFJ-DVUQJCTJSA-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 |
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Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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Molecular Weight: 816.98 | Molecular Weight (Monoisotopic): 816.3516 | AlogP: 6.14 | #Rotatable Bonds: 9 |
Polar Surface Area: 198.38 | Molecular Species: ACID | HBA: 11 | HBD: 4 |
#RO5 Violations: 3 | HBA (Lipinski): 15 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 3 |
CX Acidic pKa: 3.72 | CX Basic pKa: 2.33 | CX LogP: 6.16 | CX LogD: 2.92 |
Aromatic Rings: 3 | Heavy Atoms: 58 | QED Weighted: 0.18 | Np Likeness Score: -0.07 |
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) Tm Shift (DSF) assay results for EUbOPEN Chemogenomics Library, [10.6019/CHEMBL5308504] |
Source(2):