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A-1806262
ID: ALA4533479
Max Phase: Preclinical
Molecular Formula: C33H38N2O6
Molecular Weight: 558.68
Molecule Type: Unknown
Associated Items:
ID: ALA4533479
Max Phase: Preclinical
Molecular Formula: C33H38N2O6
Molecular Weight: 558.68
Molecule Type: Unknown
Associated Items:
Canonical SMILES: CCCOc1ccc([C@@H]2[C@@H](C(=O)O)[C@H](c3ccc4c(c3)OCO4)CN2CC(=O)Nc2c(CC)cccc2CC)cc1
Standard InChI: InChI=1S/C33H38N2O6/c1-4-16-39-25-13-10-23(11-14-25)32-30(33(37)38)26(24-12-15-27-28(17-24)41-20-40-27)18-35(32)19-29(36)34-31-21(5-2)8-7-9-22(31)6-3/h7-15,17,26,30,32H,4-6,16,18-20H2,1-3H3,(H,34,36)(H,37,38)/t26-,30-,32+/m0/s1
Standard InChI Key: LQEHCKYYIXQEBM-WXALXNGTSA-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: 558.68 | Molecular Weight (Monoisotopic): 558.2730 | AlogP: 5.81 | #Rotatable Bonds: 11 |
Polar Surface Area: 97.33 | Molecular Species: ACID | HBA: 6 | HBD: 2 |
#RO5 Violations: 2 | HBA (Lipinski): 8 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 2 |
CX Acidic pKa: 2.80 | CX Basic pKa: 7.77 | CX LogP: 3.71 | CX LogD: 3.58 |
Aromatic Rings: 3 | Heavy Atoms: 41 | QED Weighted: 0.31 | Np Likeness Score: -0.57 |
1. SGC Frankfurt. (2021) Data for DCP probe A-192621, [10.6019/CHEMBL4507261] |
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 On-target Cellular Literature for EUbOPEN Chemogenomics Library wave 3, [10.6019/CHEMBL5210121] |
5. EUbOPEN. (2023) Selectivity Literature for EUbOPEN Chemogenomics Library wave 3, [10.6019/CHEMBL5212743] |
Source(3):