ID: ALA5092999
Chembl Id: CHEMBL5092999
PubChem CID: 89809012
Max Phase: Preclinical
Molecular Formula: C31H33FO7S
Molecular Weight: 568.66
Molecule Type: Unknown
Associated Items:
Canonical SMILES: COCCCS(=O)(=O)c1cc(C)c(-c2ccc(F)c3c2CC[C@H]3Oc2ccc3c(c2)OC[C@H]3CC(=O)O)c(C)c1
Standard InChI: InChI=1S/C31H33FO7S/c1-18-13-22(40(35,36)12-4-11-37-3)14-19(2)30(18)24-7-9-26(32)31-25(24)8-10-27(31)39-21-5-6-23-20(15-29(33)34)17-38-28(23)16-21/h5-7,9,13-14,16,20,27H,4,8,10-12,15,17H2,1-3H3,(H,33,34)/t20-,27-/m1/s1
Standard InChI Key: PHYBFLAZLZLAGT-NFQMXDRXSA-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: 568.66 | Molecular Weight (Monoisotopic): 568.1931 | AlogP: 5.94 | #Rotatable Bonds: 10 |
| Polar Surface Area: 99.13 | Molecular Species: ACID | HBA: 6 | HBD: 1 |
| #RO5 Violations: 2 | HBA (Lipinski): 7 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 3.60 | CX Basic pKa: ┄ | CX LogP: 5.28 | CX LogD: 1.93 |
| Aromatic Rings: 3 | Heavy Atoms: 40 | QED Weighted: 0.30 | Np Likeness Score: 0.04 |
| 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):
