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ID: ALA3351010
Max Phase: Preclinical
Molecular Formula: C28H46O3
Molecular Weight: 430.67
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: C=C1/C(=C\C=C2/CCC[C@]3(C)[C@@H]([C@H](C)CCCC(C)(C)O)CC[C@@H]23)C[C@H](O)[C@@H](C)[C@H]1O
Standard InChI: InChI=1S/C28H46O3/c1-18(9-7-15-27(4,5)31)23-13-14-24-21(10-8-16-28(23,24)6)11-12-22-17-25(29)20(3)26(30)19(22)2/h11-12,18,20,23-26,29-31H,2,7-10,13-17H2,1,3-6H3/b21-11+,22-12-/t18-,20-,23-,24+,25+,26+,28-/m1/s1
Standard InChI Key: PSWKLSOBPNHZSY-CPGPASNFSA-N
Associated Targets(Human)
HL-60 67320 Activities
Vitamin D-binding protein 57 Activities
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Associated Targets(non-human)
Vitamin D receptor 148 Activities
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Rattus norvegicus 775804 Activities
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Molecule Features
| 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 |
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: 430.67 | Molecular Weight (Monoisotopic): 430.3447 | AlogP: 5.95 | #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: 4.83 | CX LogD: 4.83 |
| Aromatic Rings: 0 | Heavy Atoms: 31 | QED Weighted: 0.49 | Np Likeness Score: 2.43 |
References
| 1. Konno K, Maki S, Fujishima T, Liu Z, Miura D, Chokki M, Takayama H.. (1998) A novel and practical route to A-ring enyne synthon for 1 alpha,25-dihydroxyvitamin D3 analogs: synthesis of A-ring diastereomers of 1 alpha,25-dihydroxyvitamin D2 and 3-methyl-1,25-dihydroxyvitamin D3., 8 (2): [PMID:9871644] [10.1016/s0960-894x(97)10204-9] |
| 2. Fujishima T, Liu Z, Miura D, Chokki M, Ishizuka S, Konno K, Takayama H.. (1998) Synthesis and biological activity of 2-methyl-20-epi analogues of 1 alpha,25-dihydroxyvitamin D3., 8 (16): [PMID:9873502] [10.1016/s0960-894x(98)00363-1] |
Source
Source(1):