ID: ALA450080
Chembl Id: CHEMBL450080
PubChem CID: 11341817
Max Phase: Preclinical
Molecular Formula: C35H49NO4
Molecular Weight: 547.78
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: C=C1/C(=C\C=C2/CCC[C@]3(C)[C@@H]([C@H](C)C[C@H]4C[C@](C)(O)C(=O)N4CCc4ccccc4)CC[C@@H]23)C[C@@H](O)C[C@@H]1O
Standard InChI: InChI=1S/C35H49NO4/c1-23(19-28-22-35(4,40)33(39)36(28)18-16-25-9-6-5-7-10-25)30-14-15-31-26(11-8-17-34(30,31)3)12-13-27-20-29(37)21-32(38)24(27)2/h5-7,9-10,12-13,23,28-32,37-38,40H,2,8,11,14-22H2,1,3-4H3/b26-12+,27-13-/t23-,28+,29-,30-,31+,32+,34-,35+/m1/s1
Standard InChI Key: KMTLDHCLGFVLKS-VPJGBFRRSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Small molecule | 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: 547.78 | Molecular Weight (Monoisotopic): 547.3662 | AlogP: 5.75 | #Rotatable Bonds: 7 |
| Polar Surface Area: 81.00 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 3 |
| #RO5 Violations: 2 | HBA (Lipinski): 5 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 12.97 | CX Basic pKa: ┄ | CX LogP: 4.49 | CX LogD: 4.49 |
| Aromatic Rings: 1 | Heavy Atoms: 40 | QED Weighted: 0.41 | Np Likeness Score: 1.69 |
| 1. Cho K, Uneuchi F, Kato-Nakamura Y, Namekawa J, Ishizuka S, Takenouchi K, Nagasawa K.. (2008) Structure-activity relationship studies on vitamin D lactam derivatives as vitamin D receptor antagonist., 18 (15): [PMID:18635349] [10.1016/j.bmcl.2008.06.095] |
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