Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA473255
Max Phase: Preclinical
Molecular Formula: C37H47F6NO4
Molecular Weight: 683.77
Molecule Type: Small molecule
Associated Items:
ID: ALA473255
Max Phase: Preclinical
Molecular Formula: C37H47F6NO4
Molecular Weight: 683.77
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)N4CCc4cc(C(F)(F)F)cc(C(F)(F)F)c4)CC[C@@H]23)C[C@@H](O)C[C@@H]1O
Standard InChI: InChI=1S/C37H47F6NO4/c1-21(30-9-10-31-24(6-5-12-34(30,31)3)7-8-25-17-29(45)19-32(46)22(25)2)14-28-20-35(4,48)33(47)44(28)13-11-23-15-26(36(38,39)40)18-27(16-23)37(41,42)43/h7-8,15-16,18,21,28-32,45-46,48H,2,5-6,9-14,17,19-20H2,1,3-4H3/b24-7+,25-8-/t21-,28+,29-,30-,31+,32+,34-,35+/m1/s1
Standard InChI Key: XLLZOZXKWJHGQR-QULMWGDRSA-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: 683.77 | Molecular Weight (Monoisotopic): 683.3409 | AlogP: 7.79 | #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: 6.24 | CX LogD: 6.24 |
Aromatic Rings: 1 | Heavy Atoms: 48 | QED Weighted: 0.26 | Np Likeness Score: 1.23 |
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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