ID: ALA4757291
Chembl Id: CHEMBL4757291
PubChem CID: 162656664
Max Phase: Preclinical
Molecular Formula: C28H45F3O3
Molecular Weight: 486.66
Molecule Type: Unknown
Associated Items:
Canonical SMILES: C[C@H](CCCC(C)(C)O)[C@H]1CC[C@H]2[C@H]3[C@H](CC[C@]12C)[C@@]1(C)CC[C@H](O)CC1=C[C@@]3(O)C(F)(F)F
Standard InChI: InChI=1S/C28H45F3O3/c1-17(7-6-12-24(2,3)33)20-8-9-21-23-22(11-14-26(20,21)5)25(4)13-10-19(32)15-18(25)16-27(23,34)28(29,30)31/h16-17,19-23,32-34H,6-15H2,1-5H3/t17-,19+,20-,21+,22+,23+,25+,26-,27+/m1/s1
Standard InChI Key: SKKRJIZEQTTZMZ-MQMFZEHDSA-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: 486.66 | Molecular Weight (Monoisotopic): 486.3321 | AlogP: 6.41 | #Rotatable Bonds: 5 |
| Polar Surface Area: 60.69 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 3 |
| #RO5 Violations: 1 | HBA (Lipinski): 3 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 10.71 | CX Basic pKa: ┄ | CX LogP: 5.37 | CX LogD: 5.37 |
| Aromatic Rings: ┄ | Heavy Atoms: 34 | QED Weighted: 0.39 | Np Likeness Score: 1.95 |
| 1. Deng X,Sun S,Wu J,Kuei C,Joseph V,Liu C,Mani NS. (2016) Fluoro analogs of bioactive oxy-sterols: Synthesis of an EBI2 agonist with enhanced metabolic stability., 26 (20.0): [PMID:27658369] [10.1016/j.bmcl.2016.09.029] |
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