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ID: ALA4851466
Max Phase: Preclinical
Molecular Formula: C27H38F2N4O
Molecular Weight: 472.62
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: C[C@H](CCC(F)(F)C(C)(C)O)[C@H]1CC[C@H]2/C(=C/Cn3nnnc3-c3ccccc3)CCC[C@]12C
Standard InChI: InChI=1S/C27H38F2N4O/c1-19(14-17-27(28,29)25(2,3)34)22-12-13-23-20(11-8-16-26(22,23)4)15-18-33-24(30-31-32-33)21-9-6-5-7-10-21/h5-7,9-10,15,19,22-23,34H,8,11-14,16-18H2,1-4H3/b20-15+/t19-,22-,23+,26-/m1/s1
Standard InChI Key: DWFMUZPUTXAFRD-KWGQGYHHSA-N
Associated Targets(Human)
Sterol regulatory element-binding protein 1 57 Activities
Sterol regulatory element-binding protein cleavage-activating protein 4 Activities
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Associated Targets(non-human)
CHO 4503 Activities
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Mus musculus 284745 Activities
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Molecule Features
| 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 |
Drug Indications
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
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Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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Properties
| Molecular Weight: 472.62 | Molecular Weight (Monoisotopic): 472.3014 | AlogP: 6.31 | #Rotatable Bonds: 8 |
| Polar Surface Area: 63.83 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 12.77 | CX Basic pKa: | CX LogP: 6.10 | CX LogD: 6.10 |
| Aromatic Rings: 2 | Heavy Atoms: 34 | QED Weighted: 0.46 | Np Likeness Score: 0.46 |
References
| 1. Kawagoe F, Mendoza A, Hayata Y, Asano L, Kotake K, Mototani S, Kawamura S, Kurosaki S, Akagi Y, Takemoto Y, Nagasawa K, Nakagawa H, Uesugi M, Kittaka A.. (2021) Discovery of a Vitamin D Receptor-Silent Vitamin D Derivative That Impairs Sterol Regulatory Element-Binding Protein In Vivo., 64 (9.0): [PMID:33899473] [10.1021/acs.jmedchem.0c02179] |
Source
Source(1):