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ID: ALA3359604
Max Phase: Preclinical
Molecular Formula: C31H42O3
Molecular Weight: 462.67
Molecule Type: Small molecule
Associated Items:
ID: ALA3359604
Max Phase: Preclinical
Molecular Formula: C31H42O3
Molecular Weight: 462.67
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: C=C1/C(=C\C=C2/CCC[C@]3(C)C(c4ccccc4CCCC(C)(C)O)=CC[C@@H]23)C[C@@H](O)C[C@@H]1O
Standard InChI: InChI=1S/C31H42O3/c1-21-24(19-25(32)20-29(21)33)14-13-23-11-8-18-31(4)27(23)15-16-28(31)26-12-6-5-9-22(26)10-7-17-30(2,3)34/h5-6,9,12-14,16,25,27,29,32-34H,1,7-8,10-11,15,17-20H2,2-4H3/b23-13+,24-14-/t25-,27+,29+,31+/m1/s1
Standard InChI Key: JAFRYNGDVUPANY-FZJCNKKLSA-N
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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: 462.67 | Molecular Weight (Monoisotopic): 462.3134 | AlogP: 6.30 | #Rotatable Bonds: 6 |
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: | CX Basic pKa: | CX LogP: 5.00 | CX LogD: 5.00 |
Aromatic Rings: 1 | Heavy Atoms: 34 | QED Weighted: 0.46 | Np Likeness Score: 2.14 |
1. Liu C, Zhao GD, Mao X, Suenaga T, Fujishima T, Zhang CM, Liu ZP.. (2014) Synthesis and biological evaluation of 1α,25-dihydroxyvitamin D3 analogues with aromatic side chains attached at C-17., 85 [PMID:25127149] [10.1016/j.ejmech.2014.08.031] |
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