ID: ALA5075693
Chembl Id: CHEMBL5075693
Cas Number: 1458656-71-7
PubChem CID: 71738995
Max Phase: Preclinical
Molecular Formula: C32H35FO6
Molecular Weight: 534.62
Molecule Type: Unknown
Associated Items:
Canonical SMILES: Cc1cc(OCCC(C)(C)O)cc(C)c1-c1ccc(F)c2c1CC[C@H]2Oc1ccc2c(c1)OC[C@H]2CC(=O)O
Standard InChI: InChI=1S/C32H35FO6/c1-18-13-22(37-12-11-32(3,4)36)14-19(2)30(18)24-7-9-26(33)31-25(24)8-10-27(31)39-21-5-6-23-20(15-29(34)35)17-38-28(23)16-21/h5-7,9,13-14,16,20,27,36H,8,10-12,15,17H2,1-4H3,(H,34,35)/t20-,27-/m1/s1
Standard InChI Key: VXNAMCLMCBLNOL-NFQMXDRXSA-N
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| Natural Product: No | Oral: No | Chemical Probe: Yes | 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: 534.62 | Molecular Weight (Monoisotopic): 534.2418 | AlogP: 6.67 | #Rotatable Bonds: 9 |
| Polar Surface Area: 85.22 | Molecular Species: ACID | HBA: 5 | HBD: 2 |
| #RO5 Violations: 2 | HBA (Lipinski): 6 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 3.60 | CX Basic pKa: | CX LogP: 6.18 | CX LogD: 2.84 |
| Aromatic Rings: 3 | Heavy Atoms: 39 | QED Weighted: 0.32 | Np Likeness Score: 0.59 |
| 1. SGC Frankfurt. (2022) Data for DCP probe BI-2081, [10.6019/CHEMBL5058643] |
| 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):
